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

• ChemBase编号: 839536
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1OCC(CN1CCOCC1)O)OC)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O4/c1-3-25(15-19-7-9-24-10-8-19)16-20-5-4-6-22(28-2)23(20)30-18-21(27)17-26-11-13-29-14-12-26/h4-10,21,27H,3,11-18H2,1-2H3
• InChIKey: CDOAQSCVCDEJRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.491215
• LogD (pH = 7.4): 1.1722208
• Log P: 1.6327178
• 摩尔折射率: 117.7875 cm^3
• 极化性: 46.104824 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.26
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 9