N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(5-methylthiophene-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 623527
• Molecular Formular: C25H25N3O6S
• Molecular Mass: 495.5475
• Monoisotopic Mass: 495.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sc(cc1)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H25N3O6S/c1-15-3-6-21(35-15)25(31)27-8-7-17-23(20(32-2)12-22(29)28(17)10-9-27)24(30)26-13-16-4-5-18-19(11-16)34-14-33-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,26,30)
• InChIKey: AXGGQHZQIVADCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(5-methylthiophene-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-(5-methylthiophene-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-3-[(5-methyl-2-thienyl)carbonyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.546
• LogD (pH = 7.4): 1.5460007
• Log P: 1.5460007
• Molar Refractivity: 131.557 cm^3
• Polarizability: 49.01899 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.12
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 4