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

• ChemBase编号: 860306
• 分子式: C18H13ClN4O3
• 平均质量: 368.77382
• 单一同位素质量: 368.06761798
• SMILES: n1c2c(c(cc1c1occc1)C(=O)NCc1nnc(o1)C)cccc2Cl
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C18H13ClN4O3/c1-10-22-23-16(26-10)9-20-18(24)12-8-14(15-6-3-7-25-15)21-17-11(12)4-2-5-13(17)19/h2-8H,9H2,1H3,(H,20,24)
• InChIKey: CKKIKOQBNBLSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8047277
• LogD (pH = 7.4): 1.8047278
• Log P: 1.8047279
• 摩尔折射率: 95.2202 cm^3
• 极化性: 37.80904 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.02
• LOG S: -3.61
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4