methyl[(3-methyl-1,2-oxazol-5-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine

• ChemBase编号: 672735
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c(nc2c(c1)cc(cc2)C)OCc1c(C)cccc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1OCc1ccccc1C)Cc1onc(c1)C
• InChI: InChI=1S/C25H27N3O2/c1-17-9-10-24-21(11-17)13-22(14-28(4)15-23-12-19(3)27-30-23)25(26-24)29-16-20-8-6-5-7-18(20)2/h5-13H,14-16H2,1-4H3
• InChIKey: OJRFINFYRFRPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2248774
• LogD (pH = 7.4): 5.3300347
• Log P: 5.4007893
• 摩尔折射率: 120.5173 cm^3
• 极化性: 47.001152 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.64
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7