1-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 356304
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(CC(COc2cc(CN(CCO)C)ccc2)O)CCOCC1
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC(CN1CCOCC1)O)C
• InChI: InChI=1S/C17H28N2O4/c1-18(5-8-20)12-15-3-2-4-17(11-15)23-14-16(21)13-19-6-9-22-10-7-19/h2-4,11,16,20-21H,5-10,12-14H2,1H3
• InChIKey: ZPNAFRYPCILPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(3-{[(2-hydroxyethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.065715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7672365
• LogD (pH = 7.4): -0.9303998
• Log P: 0.23667844
• 摩尔折射率: 90.4123 cm^3
• 极化性: 35.5173 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: 0.22
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9