N,N-dimethyl-2-[4-(5-methylpyridin-3-yl)phenyl]acetamide

• ChemBase编号: 432508
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: C(=O)(N(C)C)Cc1ccc(c2cc(cnc2)C)cc1
• Canonical SMILES: Cc1cncc(c1)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C16H18N2O/c1-12-8-15(11-17-10-12)14-6-4-13(5-7-14)9-16(19)18(2)3/h4-8,10-11H,9H2,1-3H3
• InChIKey: NSCPBZHLCDHKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(5-methylpyridin-3-yl)phenyl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(5-methylpyridin-3-yl)phenyl]acetamide
• 别名: N,N-dimethyl-2-[4-(5-methylpyridin-3-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.030285
• LogD (pH = 7.4): 2.1917372
• Log P: 2.194378
• 摩尔折射率: 77.0017 cm^3
• 极化性: 30.767963 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: 1.89
• LOG S: -2.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3