N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-methylpyridine-2-carboxamide

• ChemBase编号: 639289
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N(Cc1cc(cc(c1)OC)OC)C(COC)C)c1ncccc1C
• Canonical SMILES: COCC(N(C(=O)c1ncccc1C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C20H26N2O4/c1-14-7-6-8-21-19(14)20(23)22(15(2)13-24-3)12-16-9-17(25-4)11-18(10-16)26-5/h6-11,15H,12-13H2,1-5H3
• InChIKey: BBJUTIRQYMTSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-methylpyridine-2-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-methylpyridine-2-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.731518
• LogD (pH = 7.4): 2.731567
• Log P: 2.7315676
• 摩尔折射率: 100.4434 cm^3
• 极化性: 38.566147 Å^3
• 极化表面积: 60.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 60.89 Å^2