N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 782905
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(OCC(NC(=O)CCc2ccncc2)C)c(cccc1C)C
• Canonical SMILES: CC(NC(=O)CCc1ccncc1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-4-6-15(2)19(14)23-13-16(3)21-18(22)8-7-17-9-11-20-12-10-17/h4-6,9-12,16H,7-8,13H2,1-3H3,(H,21,22)
• InChIKey: XRAPBGKYHUIQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.489842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2255256
• LogD (pH = 7.4): 3.3403502
• Log P: 3.3420913
• 摩尔折射率: 91.582 cm^3
• 极化性: 35.490215 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7