methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 377278
• 分子式: C26H25ClN2O4S
• 平均质量: 497.0057
• 单一同位素质量: 496.12235597
• SMILES: C1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cc3cscc3)c2)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H25ClN2O4S/c1-33-24(31)19-11-18(12-22(14-19)29-23(30)13-17-7-10-34-16-17)15-28-25(32)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-7,10-12,14,16H,2,8-9,13,15H2,1H3,(H,28,32)(H,29,30)
• InChIKey: AMIRYHHSROULPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-[({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)methyl]-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.438908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.292058
• LogD (pH = 7.4): 5.2920575
• Log P: 5.292058
• 摩尔折射率: 134.0922 cm^3
• 极化性: 50.882484 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.51
• LOG S: -7.89
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8