methyl 3-(2,5-dimethylfuran-3-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: 518862
• 分子式: C24H25N3O6
• 平均质量: 451.4718
• 单一同位素质量: 451.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(oc(c1)C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H25N3O6/c1-15-12-18(16(2)33-15)23(29)26-9-7-19-22(24(30)31-3)20(13-21(28)27(19)11-10-26)32-14-17-6-4-5-8-25-17/h4-6,8,12-13H,7,9-11,14H2,1-3H3
• InChIKey: GWMHNHLKKLUKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,5-dimethylfuran-3-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-(2,5-dimethylfuran-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,5-dimethyl-3-furoyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7218123
• LogD (pH = 7.4): 0.72958654
• Log P: 0.7296866
• 摩尔折射率: 122.0278 cm^3
• 极化性: 45.161457 Å^3
• 极化表面积: 102.18 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: 1.44
• LOG S: -4.34
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5