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

• ChemBase ID: 385485
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OC)ccc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O4S/c1-26(16-21-25-8-12-33-21)24(30)23-19-7-9-27(15-17-5-4-6-18(13-17)31-2)10-11-28(19)22(29)14-20(23)32-3/h4-6,8,12-14H,7,9-11,15-16H2,1-3H3
• InChIKey: LJYCKODOQQCUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9344205
• LogD (pH = 7.4): 0.5774478
• Log P: 0.80539346
• Molar Refractivity: 129.4101 cm^3
• Polarizability: 48.72019 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -2.07
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5