5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 603180
• 分子式: C12H13ClN2OS2
• 平均质量: 300.82742
• 单一同位素质量: 300.01578273
• SMILES: c1(sc(cc1)Cl)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H13ClN2OS2/c1-8-9(17-7-14-8)5-6-15(2)12(16)10-3-4-11(13)18-10/h3-4,7H,5-6H2,1-2H3
• InChIKey: PGRMJDDICSGMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.889569
• LogD (pH = 7.4): 2.8898928
• Log P: 2.8898969
• 摩尔折射率: 74.8464 cm^3
• 极化性: 28.513533 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.47
• LOG S: -3.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4