9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 533607
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(nccc2)cc1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H27N5O3S/c1-29(17-23-28-9-13-35-23)26(33)25-21-7-10-30(11-12-31(21)24(32)15-22(25)34-2)16-18-5-6-20-19(14-18)4-3-8-27-20/h3-6,8-9,13-15H,7,10-12,16-17H2,1-2H3
• InChIKey: ZFDLDQQUIQVTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-7-oxo-3-(quinolin-6-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-(6-quinolinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9582815
• LogD (pH = 7.4): 0.72144914
• Log P: 1.1207194
• 摩尔折射率: 136.8682 cm^3
• 极化性: 52.783424 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.97
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5