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

• ChemBase编号: 842506
• 分子式: C25H24ClN3O4S
• 平均质量: 497.99376
• 单一同位素质量: 497.11760494
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cc2nc(sc2)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2csc(n2)C)cc(c1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN3O4S/c1-15-28-21(14-34-15)12-22(30)27-13-16-9-17(23(31)33-2)11-20(10-16)29-24(32)25(7-8-25)18-3-5-19(26)6-4-18/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,27,30)(H,29,32)
• InChIKey: ATZIMTIINVPCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.194617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.233397
• LogD (pH = 7.4): 4.2347374
• Log P: 4.234755
• 摩尔折射率: 131.6625 cm^3
• 极化性: 49.955208 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: 3.15
• LOG S: -7.76
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8