N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 453421
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1c2NCCCc2ccc1)C
• Canonical SMILES: CC(c1onc(n1)C(C)C)NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H22N4O2/c1-10(2)15-20-17(23-21-15)11(3)19-16(22)13-8-4-6-12-7-5-9-18-14(12)13/h4,6,8,10-11,18H,5,7,9H2,1-3H3,(H,19,22)
• InChIKey: KYONTUINMFRKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.031683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5785255
• LogD (pH = 7.4): 3.5799706
• Log P: 3.5799892
• 摩尔折射率: 91.0129 cm^3
• 极化性: 32.87053 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.03
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4