N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)acetamide

• ChemBase编号: 580829
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: C(=O)(N(Cc1c2ncccc2ccc1)C)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)Cc1ccncc1
• InChI: InChI=1S/C18H17N3O/c1-21(17(22)12-14-7-10-19-11-8-14)13-16-5-2-4-15-6-3-9-20-18(15)16/h2-11H,12-13H2,1H3
• InChIKey: KDTXDSYYDOMRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)acetamide
• 别名: N-methyl-2-pyridin-4-yl-N-(quinolin-8-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7855527
• LogD (pH = 7.4): 1.9139564
• Log P: 1.915859
• 摩尔折射率: 85.3582 cm^3
• 极化性: 34.24717 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4