7-chloro-2-(furan-2-yl)-N,8-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 861592
• 分子式: C20H17ClN4O3
• 平均质量: 396.82698
• 单一同位素质量: 396.0989181
• SMILES: c12nc(cc(C(=O)N(Cc3nc(no3)C)C)c1ccc(c2C)Cl)c1occc1
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccco1)C
• InChI: InChI=1S/C20H17ClN4O3/c1-11-15(21)7-6-13-14(9-16(23-19(11)13)17-5-4-8-27-17)20(26)25(3)10-18-22-12(2)24-28-18/h4-9H,10H2,1-3H3
• InChIKey: LCNXYYJSKXUSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(furan-2-yl)-N,8-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-(furan-2-yl)-N,8-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]quinoline-4-carboxamide
• 别名: 7-chloro-2-(2-furyl)-N,8-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7645836
• LogD (pH = 7.4): 3.764584
• Log P: 3.764584
• 摩尔折射率: 105.0323 cm^3
• 极化性: 41.386944 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.28
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4