1-(2-methoxy-6-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 733510
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCC(=C)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCC(=C)C
• InChI: InChI=1S/C19H30N2O4/c1-15(2)11-20-12-16-5-4-6-18(23-3)19(16)25-14-17(22)13-21-7-9-24-10-8-21/h4-6,17,20,22H,1,7-14H2,2-3H3
• InChIKey: BVJWDWMUHQMKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-6-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-6-{[(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4740684
• LogD (pH = 7.4): 0.19499996
• Log P: 1.3606724
• 摩尔折射率: 98.7332 cm^3
• 极化性: 39.01259 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.6
• LOG S: -0.39
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9