3-[(2,6-dimethylquinolin-3-yl)formamido]-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 351496
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C22H23N3O3/c1-14-8-9-18-16(12-14)13-17(15(2)24-18)22(27)23-11-10-21(26)25-19-6-4-5-7-20(19)28-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: NUWWBLCSRDGVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dimethylquinolin-3-yl)formamido]-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(2,6-dimethylquinolin-3-yl)formamido]-N-(2-methoxyphenyl)propanamide
• 别名: N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8259137
• LogD (pH = 7.4): 2.8414297
• Log P: 2.841635
• 摩尔折射率: 109.1116 cm^3
• 极化性: 42.14005 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6