methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(pyridin-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 347624
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cnccc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C24H24FN3O4/c1-31-24(30)23-20-8-10-27(15-18-3-2-9-26-14-18)11-12-28(20)22(29)13-21(23)32-16-17-4-6-19(25)7-5-17/h2-7,9,13-14H,8,10-12,15-16H2,1H3
• InChIKey: URUGOGXLNQZKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(pyridin-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-7-oxo-3-(pyridin-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-7-oxo-3-(3-pyridinylmethyl)-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): 0.20769125
• LogD (pH = 7.4): 1.6884762
• Log P: 1.8949529
• 摩尔折射率: 119.6245 cm^3
• 极化性: 44.895008 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6