N-[2-(1H-imidazol-1-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide

• ChemBase编号: 376256
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(CCn2cncc2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N(CCn1cncc1)C
• InChI: InChI=1S/C18H20N4O/c1-13-4-5-17-15(10-13)11-16(14(2)20-17)18(23)21(3)8-9-22-7-6-19-12-22/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: KIXFPMBWUTWAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N,2,6-trimethyl-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4334911
• LogD (pH = 7.4): 1.9130366
• Log P: 1.9806113
• 摩尔折射率: 90.4243 cm^3
• 极化性: 35.246758 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4