N,5-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 841896
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C17H23N3OS/c1-12-4-5-15-14(10-12)11-16(22-15)17(21)19(3)8-9-20-7-6-18-13(20)2/h6-7,11-12H,4-5,8-10H2,1-3H3
• InChIKey: AUJYAMGFHNFISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 2.0741343
• LogD (pH = 7.4): 2.8444772
• Log P: 3.085824
• 摩尔折射率: 90.1698 cm^3
• 极化性: 33.848988 Å^3
• 极化表面积: 38.13 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: 2.89
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4