{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 770426
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(c(cc2c1cc(cc2)C)CN(Cc1oncc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN(Cc1ccno1)C
• InChI: InChI=1S/C23H23N3O2/c1-16-4-5-18-13-19(14-26(2)15-21-10-11-24-28-21)23(25-22(18)12-16)17-6-8-20(27-3)9-7-17/h4-13H,14-15H2,1-3H3
• InChIKey: YQYYPCBFMVMZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl){[2-(4-methoxyphenyl)-7-methyl-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): 2.1298602
• LogD (pH = 7.4): 3.8747473
• Log P: 4.470143
• 摩尔折射率: 110.7227 cm^3
• 极化性: 44.87456 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6