N-(1H-imidazol-2-ylmethyl)-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 668797
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)CCCCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3OS/c1-18(10-14-16-7-8-17-14)15(19)13-9-11-5-3-2-4-6-12(11)20-13/h7-9H,2-6,10H2,1H3,(H,16,17)
• InChIKey: UCFANGUAXZFGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2623067
• LogD (pH = 7.4): 2.867844
• Log P: 2.8925514
• 摩尔折射率: 80.7354 cm^3
• 极化性: 30.250088 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: 2.56
• LOG S: -3.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3