N,N-dimethyl-2-[2-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

• ChemBase编号: 394304
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N(C)C)c(c2c(OCC(C)C)cccc2)nccc1
• Canonical SMILES: CC(COc1ccccc1c1ncccc1C(=O)N(C)C)C
• InChI: InChI=1S/C18H22N2O2/c1-13(2)12-22-16-10-6-5-8-14(16)17-15(9-7-11-19-17)18(21)20(3)4/h5-11,13H,12H2,1-4H3
• InChIKey: NCBCFVZVKJEVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[2-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• 别名: 2-(2-isobutoxyphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1727192
• LogD (pH = 7.4): 3.1732664
• Log P: 3.1732733
• 摩尔折射率: 87.7445 cm^3
• 极化性: 34.967934 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.04
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5