methyl 3-(1H-indol-3-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 540614
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c[nH]c3c1cccc3)CC2)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O4S/c1-17-23(35-16-28-17)8-12-34-22-13-24(31)30-11-10-29(9-7-21(30)25(22)26(32)33-2)15-18-14-27-20-6-4-3-5-19(18)20/h3-6,13-14,16,27H,7-12,15H2,1-2H3
• InChIKey: VAEDEWSMFLCYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1H-indol-3-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1H-indol-3-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1H-indol-3-ylmethyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.973114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32157862
• LogD (pH = 7.4): 1.4532963
• Log P: 2.279949
• 摩尔折射率: 137.1009 cm^3
• 极化性: 52.609844 Å^3
• 极化表面积: 87.76 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.26
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7