{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 323143
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN(Cc1nocc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C23H23N3O2S/c1-26(15-19-9-10-28-25-19)14-18-11-16-7-8-21(29-3)13-22(16)24-23(18)17-5-4-6-20(12-17)27-2/h4-13H,14-15H2,1-3H3
• InChIKey: BATSTTIDIITBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl){[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1356742
• LogD (pH = 7.4): 4.568192
• Log P: 4.7464094
• 摩尔折射率: 118.0407 cm^3
• 极化性: 47.985348 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.26
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7