1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 528720
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-22(15-8-4-3-5-9-15)13-12-21-20(25)17-14-19(24)23(2)18-11-7-6-10-16(17)18/h3-11,14H,12-13H2,1-2H3,(H,21,25)
• InChIKey: RKOHDHSBDHKGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxoquinoline-4-carboxamide
• 别名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2363045
• LogD (pH = 7.4): 2.278232
• Log P: 2.2787938
• 摩尔折射率: 99.6308 cm^3
• 极化性: 37.29546 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5