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

• ChemBase编号: 729384
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(COc2cc(CNCC(=C)C)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCC(=C)C
• InChI: InChI=1S/C18H28N2O3/c1-15(2)11-19-12-16-4-3-5-18(10-16)23-14-17(21)13-20-6-8-22-9-7-20/h3-5,10,17,19,21H,1,6-9,11-14H2,2H3
• InChIKey: QSFLNPXMPKANIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.704366
• LogD (pH = 7.4): -0.2146421
• Log P: 1.5183436
• 摩尔折射率: 92.27 cm^3
• 极化性: 36.49489 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.21
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9