3-[(3-ethoxyphenyl)methyl]-9-methoxy-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: 334910
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(OCC)ccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscc1)C)OC
• InChI: InChI=1S/C26H31N3O4S/c1-4-33-21-7-5-6-19(14-21)17-28-10-8-22-25(23(32-3)15-24(30)29(22)12-11-28)26(31)27(2)16-20-9-13-34-18-20/h5-7,9,13-15,18H,4,8,10-12,16-17H2,1-3H3
• InChIKey: QAERWUBLUPBQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethoxyphenyl)methyl]-9-methoxy-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: 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-ethoxybenzyl)-9-methoxy-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): 0.4731488
• LogD (pH = 7.4): 1.9836216
• Log P: 2.210684
• 摩尔折射率: 136.7291 cm^3
• 极化性: 51.412766 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.49
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5