{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 563625
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(cncc2)ccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(Cc1cccc2c1ccnc2)C)C)OC
• InChI: InChI=1S/C24H25N3O3/c1-16-22(26-24(30-16)21-12-19(28-3)8-9-23(21)29-4)15-27(2)14-18-7-5-6-17-13-25-11-10-20(17)18/h5-13H,14-15H2,1-4H3
• InChIKey: APMDNZQVVSARLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0800414
• LogD (pH = 7.4): 2.8623092
• Log P: 3.3432724
• 摩尔折射率: 126.8715 cm^3
• 极化性: 46.66571 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: 2.94
• LOG S: -3.48
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5