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

• ChemBase编号: 648076
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-10-4-5-13-12(6-10)7-14(21-13)16(20)19(3)9-15-17-8-11(2)18-15/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: BNLKWCRMGZILHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2380726
• LogD (pH = 7.4): 2.8471677
• Log P: 2.866372
• 摩尔折射率: 85.2745 cm^3
• 极化性: 32.011993 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.94
• LOG S: -3.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3