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

• ChemBase编号: 498733
• 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)CC(C)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC(C)(C)C)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C21H26N2O4S/c1-21(2,3)11-19(25)22-12-15-7-16(20(26)27-4)10-17(8-15)23-18(24)9-14-5-6-28-13-14/h5-8,10,13H,9,11-12H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: JGZYAXCMOLWYNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4836035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5060005
• LogD (pH = 7.4): 3.5060003
• Log P: 3.5060008
• 摩尔折射率: 110.9428 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.22
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8