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

• ChemBase ID: 354279
• Molecular Formular: C25H27N3O4S
• Molecular Mass: 465.56458
• Monoisotopic Mass: 465.17222736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccc(c1)C)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C25H27N3O4S/c1-16-4-5-17(2)19(12-16)25(31)27-8-6-20-23(24(30)26-14-18-7-11-33-15-18)21(32-3)13-22(29)28(20)10-9-27/h4-5,7,11-13,15H,6,8-10,14H2,1-3H3,(H,26,30)
• InChIKey: UCGKAWOBEJEESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylbenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(2,5-dimethylbenzoyl)-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2,5-dimethylbenzoyl)-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.756295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1713088
• LogD (pH = 7.4): 2.1713097
• Log P: 2.1713097
• Molar Refractivity: 131.0321 cm^3
• Polarizability: 48.231606 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -6.24
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4