methyl 3-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 588919
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3[nH]c(nc3cc1)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C26H25N5O5/c1-16-28-19-7-6-17(13-20(19)29-16)25(33)30-10-8-21-24(26(34)35-2)22(14-23(32)31(21)12-11-30)36-15-18-5-3-4-9-27-18/h3-7,9,13-14H,8,10-12,15H2,1-2H3,(H,28,29)
• InChIKey: ROVZADBULGZQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 11.357504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.015769366
• LogD (pH = 7.4): 0.5829117
• Log P: 0.5996414
• 摩尔折射率: 132.5662 cm^3
• 极化性: 50.778946 Å^3
• 极化表面积: 117.72 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: 1.29
• LOG S: -5.85
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 5