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

• ChemBase编号: 779970
• 分子式: C24H22ClN3O4S
• 平均质量: 483.96718
• 单一同位素质量: 483.10195488
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cc2ncsc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)Cc1ncsc1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H22ClN3O4S/c1-32-22(30)16-8-15(12-26-21(29)11-20-13-33-14-27-20)9-19(10-16)28-23(31)24(6-7-24)17-2-4-18(25)5-3-17/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,26,29)(H,28,31)
• InChIKey: XXVFNSZSBMXILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1114907
• LogD (pH = 7.4): 4.111687
• Log P: 4.1116905
• 摩尔折射率: 127.2218 cm^3
• 极化性: 48.201553 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -7.13
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8