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

• ChemBase编号: 794658
• 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)c2nc(sc2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1csc(n1)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H22ClN3O4S/c1-14-27-20(13-33-14)21(29)26-12-15-9-16(22(30)32-2)11-19(10-15)28-23(31)24(7-8-24)17-3-5-18(25)6-4-17/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,26,29)(H,28,31)
• InChIKey: HRGDEDJUTRVTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.190489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2545867
• LogD (pH = 7.4): 4.254589
• Log P: 4.2545896
• 摩尔折射率: 127.6111 cm^3
• 极化性: 47.929634 Å^3
• 极化表面积: 97.39 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: 4.82
• LOG S: -8.11
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7