6-chloro-N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 740022
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c1(C(=O)N(Cc2nocc2)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C18H14ClN5O2/c1-24(10-13-4-5-26-23-13)18(25)15-7-17(11-8-20-21-9-11)22-16-3-2-12(19)6-14(15)16/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: KBLJOLATVCOLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-(3-isoxazolylmethyl)-N-methyl-2-(1H-pyrazol-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.207693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5406327
• LogD (pH = 7.4): 2.5406802
• Log P: 2.5406876
• 摩尔折射率: 97.6399 cm^3
• 极化性: 38.661926 Å^3
• 极化表面积: 87.91 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: 2.16
• LOG S: -3.72
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4