methyl[2-(morpholin-4-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 484383
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(c(c(CN(CCN2CCOCC2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C17H28N2O4/c1-18(7-8-19-9-11-23-12-10-19)13-14-5-6-15(20-2)17(22-4)16(14)21-3/h5-6H,7-13H2,1-4H3
• InChIKey: AOAMJGZDPIAFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-2-(4-morpholinyl)-N-(2,3,4-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.147222
• LogD (pH = 7.4): 0.61148745
• Log P: 1.2417729
• 摩尔折射率: 91.0839 cm^3
• 极化性: 35.632236 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: 1.09
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 5