methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 361443
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C(=C/C)/C)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C/C(=C/C)/C
• InChI: InChI=1S/C24H29FN2O4/c1-4-17(2)16-26-11-9-20-23(24(29)30-3)21(15-22(28)27(20)13-12-26)31-14-10-18-7-5-6-8-19(18)25/h4-8,15H,9-14,16H2,1-3H3/b17-4+
• InChIKey: CFYMDVBYSCYKFN-HAVNEIBRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(2E)-2-methylbut-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(2E)-2-methyl-2-buten-1-yl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2530557
• LogD (pH = 7.4): 2.7902982
• Log P: 3.0380595
• 摩尔折射率: 121.042 cm^3
• 极化性: 45.082264 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.13
• 极化表面积: 60.77 Å^2