N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 520291
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O3/c1-14-10-17(11-15(2)20-14)19(22)21(8-9-23-3)13-16-6-5-7-18(12-16)24-4/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: CJKLICAARXLBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxyethyl)-2,6-dimethylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7649885
• LogD (pH = 7.4): 1.8351583
• Log P: 1.8361325
• 摩尔折射率: 94.0752 cm^3
• 极化性: 35.95934 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7