N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 820716
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c2NCCCc2ccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc2c1NCCC2)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)9-15-10-14(21-23-15)11-20-18(22)16-7-3-5-13-6-4-8-19-17(13)16/h3,5,7,10,12,19H,4,6,8-9,11H2,1-2H3,(H,20,22)
• InChIKey: HXMCQFCUPFMFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.123787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2774823
• LogD (pH = 7.4): 3.2789407
• Log P: 3.2789593
• 摩尔折射率: 92.4932 cm^3
• 极化性: 33.727184 Å^3
• 极化表面积: 67.16 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: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.79
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5