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

• ChemBase编号: 324524
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C16H20N2OS2/c1-10-4-5-14-12(6-10)7-15(21-14)16(19)18(3)8-13-9-20-11(2)17-13/h7,9-10H,4-6,8H2,1-3H3
• InChIKey: NKZFKLPEPQGOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.642653
• LogD (pH = 7.4): 3.6436224
• Log P: 3.6436348
• 摩尔折射率: 87.5281 cm^3
• 极化性: 32.981857 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.6
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3