(isoquinolin-5-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 458489
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(c(CN(Cc2c3c(cncc3)ccc2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H24N2O3/c1-23(13-16-7-5-6-15-12-22-11-10-18(15)16)14-17-8-9-19(24-2)21(26-4)20(17)25-3/h5-12H,13-14H2,1-4H3
• InChIKey: ZLEPEHUAJHLLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: (5-isoquinolinylmethyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36539325
• LogD (pH = 7.4): 2.2076654
• Log P: 2.9379063
• 摩尔折射率: 102.8962 cm^3
• 极化性: 41.16136 Å^3
• 极化表面积: 43.82 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: 2.72
• LOG S: -2.14
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4