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

• ChemBase编号: 314573
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(cncc2)ccc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H25N3O2/c1-4-28-23-11-6-5-10-21(23)24-26-22(17(2)29-24)16-27(3)15-19-9-7-8-18-14-25-13-12-20(18)19/h5-14H,4,15-16H2,1-3H3
• InChIKey: IZLLSNIRGPVFHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5915595
• LogD (pH = 7.4): 3.3746898
• Log P: 3.8577516
• 摩尔折射率: 125.1569 cm^3
• 极化性: 46.02339 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: 3.4
• LOG S: -4.16
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5