N-{[6-(6-methylquinolin-5-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 708542
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(c2c(nccc2)ccc1C)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H17N3O/c1-12-5-7-16-15(4-3-9-19-16)18(12)17-8-6-14(11-21-17)10-20-13(2)22/h3-9,11H,10H2,1-2H3,(H,20,22)
• InChIKey: QDKNZZQMAPOJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(6-methylquinolin-5-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(6-methylquinolin-5-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(6-methylquinolin-5-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.615417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3643408
• LogD (pH = 7.4): 2.4038157
• Log P: 2.4043403
• 摩尔折射率: 85.545 cm^3
• 极化性: 35.5873 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.59
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3