2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide

• ChemBase编号: 641936
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: n1c(CC(=O)NCCc2c3c(sc2)CCCC3)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C16H20N2OS2/c1-11-18-13(10-20-11)8-16(19)17-7-6-12-9-21-15-5-3-2-4-14(12)15/h9-10H,2-8H2,1H3,(H,17,19)
• InChIKey: SBLNDATVVQFLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.40432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5723474
• LogD (pH = 7.4): 3.5736883
• Log P: 3.5737052
• 摩尔折射率: 87.2553 cm^3
• 极化性: 33.174736 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.07
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5