2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 586551
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCN(Cc3nc(on3)C)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H23N5O2/c1-13-5-4-6-16-17(11-14(2)21-19(13)16)20(26)25-9-7-24(8-10-25)12-18-22-15(3)27-23-18/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: IIWYIZAJSRQLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}quinoline
• 别名: 2,8-dimethyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0999029
• LogD (pH = 7.4): 2.1284285
• Log P: 2.128802
• 摩尔折射率: 103.714 cm^3
• 极化性: 39.774086 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3