3-amino-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 631178
• 分子式: C14H13N3OS3
• 平均质量: 335.46752
• 单一同位素质量: 335.02207505
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(ccs1)N
• Canonical SMILES: CN(C(=O)c1sccc1N)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H13N3OS3/c1-17(14(18)12-10(15)4-6-20-12)7-9-8-21-13(16-9)11-3-2-5-19-11/h2-6,8H,7,15H2,1H3
• InChIKey: REJXWMNRXNWZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-amino-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• 别名: 3-amino-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2718236
• LogD (pH = 7.4): 3.2718494
• Log P: 3.2718496
• 摩尔折射率: 97.8104 cm^3
• 极化性: 33.00591 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.13
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4