5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 785156
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-26(13-15-7-3-2-4-8-15)14-16-11-20(25-29-16)22(28)24-19-12-21(27)23-18-10-6-5-9-17(18)19/h2-11,19H,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: IUTZHSZDYVGKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2357235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7797934
• LogD (pH = 7.4): 2.1815138
• Log P: 2.3441212
• 摩尔折射率: 111.422 cm^3
• 极化性: 41.38304 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.94
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6