N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 461434
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CNC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9-13(10(2)22-19-9)8-17-15(20)12-7-11-5-3-4-6-14(11)18-16(12)21/h7H,3-6,8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: VNRNIPQURYOJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38954347
• LogD (pH = 7.4): 0.3894821
• Log P: 0.38958758
• 摩尔折射率: 84.0582 cm^3
• 极化性: 30.61207 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.86
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 3