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

• ChemBase编号: 592216
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2c(cc1C#N)CCCC2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H19N5O/c1-25(13-17-11-19(24-26-17)14-6-8-22-9-7-14)20-16(12-21)10-15-4-2-3-5-18(15)23-20/h6-11H,2-5,13H2,1H3
• InChIKey: VZTCPFCJNRWBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-(methyl{[3-(4-pyridinyl)-5-isoxazolyl]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): 3.4543104
• LogD (pH = 7.4): 3.4646316
• Log P: 3.464764
• 摩尔折射率: 99.9626 cm^3
• 极化性: 38.197983 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: 3.04
• LOG S: -4.58
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4