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

• ChemBase编号: 531583
• 分子式: C20H21N5O5S
• 平均质量: 443.47624
• 单一同位素质量: 443.1263398
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nonc1C)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)c1nonc1C
• InChI: InChI=1S/C20H21N5O5S/c1-12-18(23-30-22-12)20(28)24-6-5-14-17(19(27)21-11-13-4-3-9-31-13)15(29-2)10-16(26)25(14)8-7-24/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,27)
• InChIKey: ONSAOLMWCFQMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-7-oxo-N-(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: 14.280782
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6170285
• LogD (pH = 7.4): -0.6170278
• Log P: -0.61702776
• 摩尔折射率: 115.3239 cm^3
• 极化性: 41.771473 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.1
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4