5-(4-methoxy-3,5-dimethylphenyl)pyridine-3-carboxamide

• ChemBase编号: 572866
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(C(=O)N)cc(c2cc(c(c(c2)C)OC)C)cnc1
• Canonical SMILES: COc1c(C)cc(cc1C)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C15H16N2O2/c1-9-4-11(5-10(2)14(9)19-3)12-6-13(15(16)18)8-17-7-12/h4-8H,1-3H3,(H2,16,18)
• InChIKey: KEKXYVLYNKCPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-3,5-dimethylphenyl)pyridine-3-carboxamide
• IUPAC传统名: 5-(4-methoxy-3,5-dimethylphenyl)pyridine-3-carboxamide
• 别名: 5-(4-methoxy-3,5-dimethylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5720415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1203353
• LogD (pH = 7.4): 2.1225822
• Log P: 2.1226106
• 摩尔折射率: 74.6613 cm^3
• 极化性: 29.264519 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.27
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3