{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 646594
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1nocc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-6-5-7-17-12-19(14-27(2)15-20-10-11-30-26-20)24(25-23(16)17)18-8-9-21(28-3)22(13-18)29-4/h5-13H,14-15H2,1-4H3
• InChIKey: KAKTWDVFXOHEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(3,4-dimethoxyphenyl)-8-methyl-3-quinolinyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8367796
• LogD (pH = 7.4): 4.28635
• Log P: 4.4739423
• 摩尔折射率: 116.7862 cm^3
• 极化性: 47.358597 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.99
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7