N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 573989
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1sc(nc1C)COC
• Canonical SMILES: COCc1nc(c(s1)CNC(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C16H20N2O2S2/c1-10-13(22-14(18-10)8-20-2)7-17-16(19)15-12-6-4-3-5-11(12)9-21-15/h9H,3-8H2,1-2H3,(H,17,19)
• InChIKey: QSESJZDQHAZJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0086803
• LogD (pH = 7.4): 3.0087159
• Log P: 3.0087163
• 摩尔折射率: 89.4959 cm^3
• 极化性: 33.70362 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5