methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(dimethylcarbamoyl)propanamido]methyl}benzoate

• ChemBase编号: 517862
• 分子式: C25H28ClN3O5
• 平均质量: 485.95992
• 单一同位素质量: 485.17174869
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCC(=O)N(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCC(=O)N(C)C)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H28ClN3O5/c1-29(2)22(31)9-8-21(30)27-15-16-12-17(23(32)34-3)14-20(13-16)28-24(33)25(10-11-25)18-4-6-19(26)7-5-18/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,30)(H,28,33)
• InChIKey: RFKKSXDNWWHKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(dimethylcarbamoyl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[3-(dimethylcarbamoyl)propanamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[4-(dimethylamino)-4-oxobutanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.20301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6979797
• LogD (pH = 7.4): 2.697979
• Log P: 2.6979797
• 摩尔折射率: 130.1724 cm^3
• 极化性: 49.396183 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.1
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 9