N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 775020
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N(Cc2occc2)CCO)c(c2ccccc2)ccnc1C
• Canonical SMILES: OCCN(C(=O)c1c(C)nccc1c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C20H20N2O3/c1-15-19(18(9-10-21-15)16-6-3-2-4-7-16)20(24)22(11-12-23)14-17-8-5-13-25-17/h2-10,13,23H,11-12,14H2,1H3
• InChIKey: FVVWHMFETSNCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.572833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.821484
• LogD (pH = 7.4): 1.9252666
• Log P: 1.9267792
• 摩尔折射率: 95.7964 cm^3
• 极化性: 37.577995 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.14
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6