N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 820388
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H22N4O2/c1-13-4-5-18-15(8-13)9-17(14(2)22-18)19(24)21-11-16-10-20-12-23(16)6-7-25-3/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,24)
• InChIKey: YHWZFUPCLDGSMM-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-3-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,6-dimethylquinoline-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.648717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0650542
• LogD (pH = 7.4): 1.5210613
• Log P: 1.5527132
• 摩尔折射率: 96.9722 cm^3
• 极化性: 37.685764 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: 1.75
• LOG S: -3.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6