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

• ChemBase编号: 402583
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(noc1CN(C(=O)c1nc2c(Cl)cccc2cc1)CC)C(C)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(n1)c(Cl)ccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H19ClN4O2/c1-4-23(10-15-21-17(11(2)3)22-25-15)18(24)14-9-8-12-6-5-7-13(19)16(12)20-14/h5-9,11H,4,10H2,1-3H3
• InChIKey: IOEFYYPPAASWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-ethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]quinoline-2-carboxamide
• 别名: 8-chloro-N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.087642
• LogD (pH = 7.4): 4.087642
• Log P: 4.087642
• 摩尔折射率: 96.414 cm^3
• 极化性: 37.351826 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3