2,6-dimethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 744111
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H21N3O2/c1-4-5-15-10-16(24-22-15)11-20-19(23)17-9-14-8-12(2)6-7-18(14)21-13(17)3/h6-10H,4-5,11H2,1-3H3,(H,20,23)
• InChIKey: WICJCAUHKCNARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[(3-propylisoxazol-5-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.335301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1198452
• LogD (pH = 7.4): 3.1353018
• Log P: 3.1355028
• 摩尔折射率: 93.3386 cm^3
• 极化性: 36.1628 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.48
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5