methyl 3-(2-methoxypyridine-3-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: 331944
• 分子式: C21H25N3O6
• 平均质量: 415.4397
• 单一同位素质量: 415.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(nccc1)OC)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C21H25N3O6/c1-13(2)30-16-12-17(25)24-11-10-23(9-7-15(24)18(16)21(27)29-4)20(26)14-6-5-8-22-19(14)28-3/h5-6,8,12-13H,7,9-11H2,1-4H3
• InChIKey: DNPXLAZYFSNIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxypyridine-3-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 9-isopropoxy-3-(2-methoxypyridine-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-[(2-methoxy-3-pyridinyl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5944789
• LogD (pH = 7.4): 0.5945419
• Log P: 0.59454274
• 摩尔折射率: 111.0687 cm^3
• 极化性: 41.389885 Å^3
• 极化表面积: 98.27 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: 0
• Log P: 1.51
• LOG S: -2.86
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 3