{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 417731
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c(c(CN(C(c2nocc2)C)C)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(c1nocc1)C)C)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O2/c1-16-6-5-7-19(12-16)24-20(15-27(3)17(2)22-10-11-29-26-22)13-18-8-9-21(28-4)14-23(18)25-24/h5-14,17H,15H2,1-4H3
• InChIKey: MQUKVCCRKVXCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-methylethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.82

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2895355
• LogD (pH = 7.4): 4.891237
• Log P: 5.2003775
• 摩尔折射率: 114.8169 cm^3
• 极化性: 46.72309 Å^3
• 极化表面积: 51.39 Å^2