7-chloro-2-(furan-2-yl)-8-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 561576
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)NCCc1ncnn1C)c1occc1
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)Cl)c1ccco1)NCCc1ncnn1C
• InChI: InChI=1S/C20H18ClN5O2/c1-12-15(21)6-5-13-14(10-16(25-19(12)13)17-4-3-9-28-17)20(27)22-8-7-18-23-11-24-26(18)2/h3-6,9-11H,7-8H2,1-2H3,(H,22,27)
• InChIKey: HXYDOVQZLXFKED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1918948
• LogD (pH = 7.4): 3.1919966
• Log P: 3.191998
• 摩尔折射率: 117.672 cm^3
• 极化性: 42.197357 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 2.78
• LOG S: -4.46
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5