N,4-dimethyl-N-[1-(pyridin-4-yl)ethyl]naphthalene-1-carboxamide

• ChemBase编号: 314983
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: C(=O)(c1c2c(c(cc1)C)cccc2)N(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(c2c1cccc2)C)C(c1ccncc1)C
• InChI: InChI=1S/C20H20N2O/c1-14-8-9-19(18-7-5-4-6-17(14)18)20(23)22(3)15(2)16-10-12-21-13-11-16/h4-13,15H,1-3H3
• InChIKey: SGQAMVXGBVIIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[1-(pyridin-4-yl)ethyl]naphthalene-1-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[1-(pyridin-4-yl)ethyl]naphthalene-1-carboxamide
• 别名: N,4-dimethyl-N-(1-pyridin-4-ylethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5892942
• LogD (pH = 7.4): 3.6959164
• Log P: 3.6975121
• 摩尔折射率: 93.2957 cm^3
• 极化性: 36.71644 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3