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编号: 385485
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9344205
• LogD (pH = 7.4): 0.5774478
• Log P: 0.80539346
• 摩尔折射率: 129.4101 cm^3
• 极化性: 48.72019 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.07
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5