5-(5-methylpyridin-3-yl)naphthalene-1-carboxamide

• ChemBase编号: 661054
• 分子式: C17H14N2O
• 平均质量: 262.30586
• 单一同位素质量: 262.11061308
• SMILES: c12c(c(c3cc(cnc3)C)ccc2)cccc1C(=O)N
• Canonical SMILES: Cc1cncc(c1)c1cccc2c1cccc2C(=O)N
• InChI: InChI=1S/C17H14N2O/c1-11-8-12(10-19-9-11)13-4-2-6-15-14(13)5-3-7-16(15)17(18)20/h2-10H,1H3,(H2,18,20)
• InChIKey: BNUVASBLUJDUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylpyridin-3-yl)naphthalene-1-carboxamide
• IUPAC传统名: 5-(5-methylpyridin-3-yl)naphthalene-1-carboxamide
• 别名: 5-(5-methylpyridin-3-yl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 14.944713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.606224
• LogD (pH = 7.4): 2.7539747
• Log P: 2.7563372
• 摩尔折射率: 79.6071 cm^3
• 极化性: 32.612087 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.59
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2