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

• ChemBase编号: 766916
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: N1(CC(COc2c(cc(CN(CCO)C)cc2)OC)O)CCSCC1
• Canonical SMILES: OCCN(Cc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)C
• InChI: InChI=1S/C18H30N2O4S/c1-19(5-8-21)12-15-3-4-17(18(11-15)23-2)24-14-16(22)13-20-6-9-25-10-7-20/h3-4,11,16,21-22H,5-10,12-14H2,1-2H3
• InChIKey: QWNYOJVTNJQJIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3067613
• LogD (pH = 7.4): -0.8252395
• Log P: 0.6586664
• 摩尔折射率: 103.1611 cm^3
• 极化性: 40.40654 Å^3
• 极化表面积: 65.4 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: 1.75
• LOG S: -2.39
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10