methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2-ethylbutanamido)methyl]benzoate

• ChemBase编号: 759950
• 分子式: C25H29ClN2O4
• 平均质量: 456.96176
• 单一同位素质量: 456.1815851
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(CC)CC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C25H29ClN2O4/c1-4-17(5-2)22(29)27-15-16-12-18(23(30)32-3)14-21(13-16)28-24(31)25(10-11-25)19-6-8-20(26)9-7-19/h6-9,12-14,17H,4-5,10-11,15H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: VEABUOHVEPNRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2-ethylbutanamido)methyl]benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2-ethylbutanamido)methyl]benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-{[(2-ethylbutanoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.203767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.365367
• LogD (pH = 7.4): 5.365366
• Log P: 5.365367
• 摩尔折射率: 126.0669 cm^3
• 极化性: 48.14469 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.89
• LOG S: -7.36
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7