N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 458857
• 分子式: C16H15ClN2OS2
• 平均质量: 350.8861
• 单一同位素质量: 350.03143279
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C16H15ClN2OS2/c1-10-18-11(9-21-10)7-15(20)19(2)8-14-16(17)12-5-3-4-6-13(12)22-14/h3-6,9H,7-8H2,1-2H3
• InChIKey: NJLXVEOQXQIGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7547362
• LogD (pH = 7.4): 3.7560763
• Log P: 3.7560935
• 摩尔折射率: 90.7999 cm^3
• 极化性: 36.09499 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: 4.41
• LOG S: -5.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4