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

• ChemBase编号: 362885
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: c1(C(=O)OC)cc(NC(=O)Cc2cscc2)cc(c1)CNC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCc1cc(NC(=O)Cc2ccsc2)cc(c1)C(=O)OC)CC
• InChI: InChI=1S/C21H26N2O4S/c1-4-16(5-2)20(25)22-12-15-8-17(21(26)27-3)11-18(9-15)23-19(24)10-14-6-7-28-13-14/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: XSWMNKFJXPRLBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.482534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9064894
• LogD (pH = 7.4): 3.9064891
• Log P: 3.9064894
• 摩尔折射率: 111.0946 cm^3
• 极化性: 41.989956 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.83
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7