3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(quinolin-8-ylmethyl)propanamide

• ChemBase编号: 572612
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(ncc1)CC)CCC(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H22N4O/c1-3-17-20-11-13-23(17)12-9-18(24)22(2)14-16-7-4-6-15-8-5-10-21-19(15)16/h4-8,10-11,13H,3,9,12,14H2,1-2H3
• InChIKey: YTLRVPPTZMMSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(quinolin-8-ylmethyl)propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-methyl-N-(quinolin-8-ylmethyl)propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-(quinolin-8-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1286482
• LogD (pH = 7.4): 1.9424274
• Log P: 2.1395857
• 摩尔折射率: 93.9106 cm^3
• 极化性: 37.38847 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6