2,8-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 473774
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)C1OCCC1
• Canonical SMILES: Cc1cc(C(=O)NCCc2noc(n2)C2CCCO2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-5-3-6-14-15(11-13(2)22-18(12)14)19(25)21-9-8-17-23-20(27-24-17)16-7-4-10-26-16/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,21,25)
• InChIKey: KNVQSGNWBNGLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.265548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5725977
• LogD (pH = 7.4): 2.5768151
• Log P: 2.5768692
• 摩尔折射率: 101.2063 cm^3
• 极化性: 39.022724 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5