N-ethyl-6-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 823222
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(noc1CN(C(=O)c1c2c(ncc1)ccc(c2)C)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1ccnc2c1cc(C)cc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-23(11-17-21-18(12(2)3)22-25-17)19(24)14-8-9-20-16-7-6-13(4)10-15(14)16/h6-10,12H,5,11H2,1-4H3
• InChIKey: MBKKSDBHUPEYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methylquinoline-4-carboxamide
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 72.12 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6350343
• LogD (pH = 7.4): 3.636134
• Log P: 3.636148
• 摩尔折射率: 97.0224 cm^3
• 极化性: 37.209435 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5