N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 729460
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(CNC(=O)CCc2c(OC)cccc2)cccn1)N(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H23N3O2/c1-21(2)18-15(8-6-12-19-18)13-20-17(22)11-10-14-7-4-5-9-16(14)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,22)
• InChIKey: OVLWGNRGGRXVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.404176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7779726
• LogD (pH = 7.4): 2.4954507
• Log P: 2.523927
• 摩尔折射率: 92.3465 cm^3
• 极化性: 34.932785 Å^3
• 极化表面积: 54.46 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: 1.97
• LOG S: -3.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7