methyl 3-[(cyclobutylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 435702
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2cscc2)cc(c1)CNC(=O)C1CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCC2)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C20H22N2O4S/c1-26-20(25)16-7-14(11-21-19(24)15-3-2-4-15)8-17(10-16)22-18(23)9-13-5-6-27-12-13/h5-8,10,12,15H,2-4,9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZTFJUPNOKVQEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclobutylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[(cyclobutylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-{[(cyclobutylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.478668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9981947
• LogD (pH = 7.4): 2.9981945
• Log P: 2.998195
• 摩尔折射率: 104.6914 cm^3
• 极化性: 39.4361 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -5.42
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7