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

• ChemBase编号: 415113
• 分子式: C24H21ClFN3O5
• 平均质量: 485.8920432
• 单一同位素质量: 485.11537669
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc(cc1)F)Cl)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C24H21ClFN3O5/c1-33-24(32)22-19-6-8-28(23(31)17-5-4-16(26)11-18(17)25)9-10-29(19)21(30)12-20(22)34-14-15-3-2-7-27-13-15/h2-5,7,11-13H,6,8-10,14H2,1H3
• InChIKey: GWSVUADNBNZPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-4-fluorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-4-fluorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-chloro-4-fluorobenzoyl)-7-oxo-9-(3-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): 1.7958554
• LogD (pH = 7.4): 1.854774
• Log P: 1.8555932
• 摩尔折射率: 124.7584 cm^3
• 极化性: 46.374134 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.91
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5