1-(2-{[cyclopropyl(ethyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 325846
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(C1CC1)CC
• Canonical SMILES: CCN(C1CC1)Cc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C20H32N2O4/c1-3-22(17-7-8-17)13-16-5-4-6-19(24-2)20(16)26-15-18(23)14-21-9-11-25-12-10-21/h4-6,17-18,23H,3,7-15H2,1-2H3
• InChIKey: IZKMNJOLXSBJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[cyclopropyl(ethyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[cyclopropyl(ethyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[cyclopropyl(ethyl)amino]methyl}-6-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1336598
• LogD (pH = 7.4): 0.6299867
• Log P: 1.5914817
• 摩尔折射率: 102.543 cm^3
• 极化性: 40.368355 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.48
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10