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

• ChemBase编号: 640387
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(=C)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCC(=C)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H30N2O3S/c1-15(2)11-20-12-16-4-5-18(19(10-16)23-3)24-14-17(22)13-21-6-8-25-9-7-21/h4-5,10,17,20,22H,1,6-9,11-14H2,2-3H3
• InChIKey: UKPPGXQDOWGLKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.314553
• LogD (pH = 7.4): -0.14484237
• Log P: 1.9403316
• 摩尔折射率: 105.0188 cm^3
• 极化性: 41.3833 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.33
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9