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

• ChemBase编号: 829434
• 分子式: C20H23N5O4S
• 平均质量: 429.49272
• 单一同位素质量: 429.14707524
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C20H23N5O4S/c1-13-15(23-29-22-13)11-21-20(27)19-16-5-6-24(12-14-4-3-9-30-14)7-8-25(16)18(26)10-17(19)28-2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: UGFPULWPUCCQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2-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: 13.243856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2680686
• LogD (pH = 7.4): -0.63128155
• Log P: -0.27800187
• 摩尔折射率: 114.8446 cm^3
• 极化性: 42.19445 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5