N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 689599
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1cc(c(nc1)C)C)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cnc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C18H20N2O2/c1-12-8-15(10-19-13(12)2)18(22)20(16-6-7-16)11-14-4-3-5-17(21)9-14/h3-5,8-10,16,21H,6-7,11H2,1-2H3
• InChIKey: QUFMSBKMNFJBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.414621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5099533
• LogD (pH = 7.4): 2.5796416
• Log P: 2.5848298
• 摩尔折射率: 86.2103 cm^3
• 极化性: 32.62355 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4