N,4-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 750149
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c(ccnc1)C)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cnccc1C)C)C
• InChI: InChI=1S/C19H24N2O2/c1-14(2)13-23-18-8-6-5-7-16(18)12-21(4)19(22)17-11-20-10-9-15(17)3/h5-11,14H,12-13H2,1-4H3
• InChIKey: KOYVGZBUHKGEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyridine-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,4-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3316264
• LogD (pH = 7.4): 3.3774672
• Log P: 3.3780923
• 摩尔折射率: 92.6341 cm^3
• 极化性: 35.344414 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6