8-chloro-2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 480512
• 分子式: C19H14ClN3O3
• 平均质量: 367.78576
• 单一同位素质量: 367.072369
• SMILES: c1(C(=O)N(Cc2nocc2)C)c2c(nc(c1)c1occc1)c(Cl)ccc2
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2Cl)c1ccco1)Cc1ccon1
• InChI: InChI=1S/C19H14ClN3O3/c1-23(11-12-7-9-26-22-12)19(24)14-10-16(17-6-3-8-25-17)21-18-13(14)4-2-5-15(18)20/h2-10H,11H2,1H3
• InChIKey: ADFOBYYVYTXZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-(furan-2-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: 8-chloro-2-(2-furyl)-N-(3-isoxazolylmethyl)-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.29675
• LogD (pH = 7.4): 3.2967503
• Log P: 3.2967503
• 摩尔折射率: 96.3434 cm^3
• 极化性: 38.74876 Å^3
• 极化表面积: 72.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 72.37 Å^2