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

• ChemBase编号: 408862
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(CC(COc2c(cc(CN(CC=C)C)cc2)OC)O)CCSCC1
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)C
• InChI: InChI=1S/C19H30N2O3S/c1-4-7-20(2)13-16-5-6-18(19(12-16)23-3)24-15-17(22)14-21-8-10-25-11-9-21/h4-6,12,17,22H,1,7-11,13-15H2,2-3H3
• InChIKey: NMLLWACBHFKCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[allyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.0788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8001463
• LogD (pH = 7.4): 0.6863943
• Log P: 2.0800183
• 摩尔折射率: 106.0315 cm^3
• 极化性: 41.38327 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.0
• LOG S: -3.43
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10