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

• ChemBase ID: 628038
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCc1ccccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O4S/c1-28(16-20-17-35-18-27-20)26(33)25-21-11-12-29(13-14-30(21)24(32)15-22(25)34-2)23(31)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,15,17-18H,6,9-14,16H2,1-2H3
• InChIKey: BTVQQHFJXRARPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1971233
• LogD (pH = 7.4): 1.1972667
• Log P: 1.1972685
• Molar Refractivity: 136.6802 cm^3
• Polarizability: 51.41287 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -3.82
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 7