N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(quinolin-5-ylmethyl)butanamide

• ChemBase编号: 698106
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(ncc1)C)CCCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCCn1ccnc1C
• InChI: InChI=1S/C19H22N4O/c1-15-20-11-13-23(15)12-5-9-19(24)22(2)14-16-6-3-8-18-17(16)7-4-10-21-18/h3-4,6-8,10-11,13H,5,9,12,14H2,1-2H3
• InChIKey: ACFBMCQKEXVZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(quinolin-5-ylmethyl)butanamide
• IUPAC传统名: N-methyl-4-(2-methylimidazol-1-yl)-N-(quinolin-5-ylmethyl)butanamide
• 别名: N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-(5-quinolinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6967163
• LogD (pH = 7.4): 1.4824114
• Log P: 1.7277111
• 摩尔折射率: 94.0387 cm^3
• 极化性: 37.38861 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: 1.07
• LOG S: -2.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6