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

• ChemBase编号: 645122
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: C(=O)(c1c(F)cncc1)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)c1ccncc1F)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H18FN3O2/c1-13-5-3-6-14(2)19(13)25-20(26)15-7-4-8-16(11-15)24-21(27)17-9-10-23-12-18(17)22/h3-12H,1-2H3,(H,24,27)(H,25,26)
• InChIKey: ULATWELFWYITDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.919663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.108884
• LogD (pH = 7.4): 4.108763
• Log P: 4.1088877
• 摩尔折射率: 105.2669 cm^3
• 极化性: 37.83946 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: 1.97
• LOG S: -3.53
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4