N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-methylpyridine-3-carboxamide

• ChemBase编号: 371830
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(c1c(ccnc1)C)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1cnccc1C)Nc1c(C)cccc1C
• InChI: InChI=1S/C22H21N3O2/c1-14-10-11-23-13-19(14)22(27)24-18-9-5-8-17(12-18)21(26)25-20-15(2)6-4-7-16(20)3/h4-13H,1-3H3,(H,24,27)(H,25,26)
• InChIKey: ZTLNUIIVCXGWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-methylpyridine-3-carboxamide
• IUPAC传统名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-4-methylpyridine-3-carboxamide
• 别名: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.350798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4404716
• LogD (pH = 7.4): 4.4790807
• Log P: 4.479607
• 摩尔折射率: 110.0917 cm^3
• 极化性: 39.941673 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.37
• LOG S: -3.84
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4