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

• ChemBase编号: 373256
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C25H29FN2O4/c1-31-25(30)24-21-11-12-27(16-18-5-3-2-4-6-18)13-14-28(21)23(29)15-22(24)32-17-19-7-9-20(26)10-8-19/h2-3,7-10,15,18H,4-6,11-14,16-17H2,1H3
• InChIKey: YHFIQEDVKMJJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclohex-3-en-1-ylmethyl)-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylmethyl)-9-[(4-fluorobenzyl)oxy]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29118937
• LogD (pH = 7.4): 2.0474808
• Log P: 3.140514
• 摩尔折射率: 124.0304 cm^3
• 极化性: 46.26749 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.36
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6