methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 837078
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C22H24N4O5/c1-14(2)31-17-12-19(27)26-11-10-24(9-7-16(26)20(17)22(29)30-3)21(28)15-13-25-8-5-4-6-18(25)23-15/h4-6,8,12-14H,7,9-11H2,1-3H3
• InChIKey: FGDWYOSLSOCVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-9-isopropoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.543096
• LogD (pH = 7.4): 0.547526
• Log P: 0.5475828
• 摩尔折射率: 115.9553 cm^3
• 极化性: 42.70651 Å^3
• 极化表面积: 93.45 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: 0
• Log P: 1.25
• LOG S: -3.23
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 3