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

• ChemBase编号: 389130
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)OC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O4S/c1-26(15-19-9-13-33-17-19)25(30)24-21-8-10-27(16-18-4-6-20(31-2)7-5-18)11-12-28(21)23(29)14-22(24)32-3/h4-7,9,13-14,17H,8,10-12,15-16H2,1-3H3
• InChIKey: ILYQXABCBGGNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxyphenyl)methyl]-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(4-methoxyphenyl)methyl]-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(4-methoxybenzyl)-N-methyl-7-oxo-N-(3-thienylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11668099
• LogD (pH = 7.4): 1.6269572
• Log P: 1.8538762
• 摩尔折射率: 131.9805 cm^3
• 极化性: 49.574497 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.81
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5