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

• ChemBase编号: 481272
• 分子式: C23H21ClN4O5
• 平均质量: 468.88964
• 单一同位素质量: 468.12004747
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2nonc2C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1nonc1C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H21ClN4O5/c1-13-19(28-33-27-13)20(29)25-12-14-9-15(21(30)32-2)11-18(10-14)26-22(31)23(7-8-23)16-3-5-17(24)6-4-16/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: MXZRSKMKRIYJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.623787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1929474
• LogD (pH = 7.4): 3.1929245
• Log P: 3.1929476
• 摩尔折射率: 122.9241 cm^3
• 极化性: 45.31974 Å^3
• 极化表面积: 123.42 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: 7
• 质子供体: 2
• Log P: 4.18
• LOG S: -7.01
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7