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

• ChemBase编号: 323510
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)OCC)OC)C(=O)NCc1cscc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cscc1)OC
• InChI: InChI=1S/C25H29N3O4S/c1-3-32-20-6-4-18(5-7-20)16-27-10-8-21-24(25(30)26-15-19-9-13-33-17-19)22(31-2)14-23(29)28(21)12-11-27/h4-7,9,13-14,17H,3,8,10-12,15-16H2,1-2H3,(H,26,30)
• InChIKey: AVRBCPDUUUTCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethoxyphenyl)methyl]-9-methoxy-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-[(4-ethoxyphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-ethoxybenzyl)-9-methoxy-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

• Acid pKa: 14.971864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25194177
• LogD (pH = 7.4): 1.760985
• Log P: 1.9870081
• 摩尔折射率: 131.8324 cm^3
• 极化性: 49.574368 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5