N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine

• ChemBase编号: 606067
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1c(cc(o1)CN(c1c2c(ncc1)ccc(c2)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H18N4O/c1-14-3-4-18-17(11-14)20(7-10-22-18)24(2)13-16-12-19(23-25-16)15-5-8-21-9-6-15/h3-12H,13H2,1-2H3
• InChIKey: SSESJTDZGQCWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine
• IUPAC传统名: N,6-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}quinolin-4-amine
• 别名: N,6-dimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-4-quinolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2498515
• LogD (pH = 7.4): 2.850756
• Log P: 3.5767887
• 摩尔折射率: 97.9885 cm^3
• 极化性: 39.21726 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.28
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4