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

• ChemBase编号: 613431
• 分子式: C19H14ClN3O3
• 平均质量: 367.78576
• 单一同位素质量: 367.072369
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)NCc1nocc1)c1occc1
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)Cl)c1ccco1)NCc1ccon1
• InChI: InChI=1S/C19H14ClN3O3/c1-11-15(20)5-4-13-14(19(24)21-10-12-6-8-26-23-12)9-16(22-18(11)13)17-3-2-7-25-17/h2-9H,10H2,1H3,(H,21,24)
• InChIKey: BTGILWKKYYYGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-(furan-2-yl)-8-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 7-chloro-2-(furan-2-yl)-8-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: 7-chloro-2-(2-furyl)-N-(3-isoxazolylmethyl)-8-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.934345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.586495
• LogD (pH = 7.4): 3.5864956
• Log P: 3.5864956
• 摩尔折射率: 96.4879 cm^3
• 极化性: 38.65005 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4