N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methoxypyridine-3-carboxamide

• ChemBase编号: 680421
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)c2c(nccc2)OC)ccc1
• Canonical SMILES: COc1ncccc1C(=O)Nc1cccc(c1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C22H21N3O3/c1-3-25(18-11-5-4-6-12-18)22(27)16-9-7-10-17(15-16)24-20(26)19-13-8-14-23-21(19)28-2/h4-15H,3H2,1-2H3,(H,24,26)
• InChIKey: BIZNSWCONFSXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methoxypyridine-3-carboxamide
• 别名: N-(3-{[ethyl(phenyl)amino]carbonyl}phenyl)-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 11.39803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.596951
• LogD (pH = 7.4): 3.5969613
• Log P: 3.5970032
• 摩尔折射率: 109.6093 cm^3
• 极化性: 40.85129 Å^3
• 极化表面积: 71.53 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: 3.53
• LOG S: -4.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6