2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 338623
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1C(C)C)CN(c1nc2c(cc1C#N)CCCC2)C
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)17-20-15(21-23-17)10-22(3)16-13(9-18)8-12-6-4-5-7-14(12)19-16/h8,11H,4-7,10H2,1-3H3
• InChIKey: JZEIUGVJYQFIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1258907
• LogD (pH = 7.4): 4.1313596
• Log P: 4.1314297
• 摩尔折射率: 89.8047 cm^3
• 极化性: 32.730053 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.48
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4