N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 401335
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O2/c1-13-4-5-18-16(8-13)17(9-14(2)22-18)19(24)21-11-15-10-20-12-23(15)6-7-25-3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,24)
• InChIKey: JAVYWKHCUYUBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.197319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0751896
• LogD (pH = 7.4): 1.5211922
• Log P: 1.5527132
• 摩尔折射率: 96.9722 cm^3
• 极化性: 37.687386 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.45
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6