methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate

• ChemBase编号: 743898
• 分子式: C27H31ClN2O5
• 平均质量: 498.99844
• 单一同位素质量: 498.19214978
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2CC(OCC2)(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CCOC(C1)(C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H31ClN2O5/c1-26(2)15-18(8-11-35-26)23(31)29-16-17-12-19(24(32)34-3)14-22(13-17)30-25(33)27(9-10-27)20-4-6-21(28)7-5-20/h4-7,12-14,18H,8-11,15-16H2,1-3H3,(H,29,31)(H,30,33)
• InChIKey: YKRVKNDDIJSYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[(2,2-dimethyloxan-4-yl)formamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.203218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3508644
• LogD (pH = 7.4): 4.3508644
• Log P: 4.350865
• 摩尔折射率: 135.4712 cm^3
• 极化性: 51.80962 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -7.56
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7