2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2-methylpropan-1-ol

• ChemBase编号: 486522
• 分子式: C19H32N2O4S
• 平均质量: 384.53338
• 单一同位素质量: 384.20827851
• SMILES: N1(CC(COc2c(cc(CNC(CO)(C)C)cc2)OC)O)CCSCC1
• Canonical SMILES: OCC(NCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)(C)C
• InChI: InChI=1S/C19H32N2O4S/c1-19(2,14-22)20-11-15-4-5-17(18(10-15)24-3)25-13-16(23)12-21-6-8-26-9-7-21/h4-5,10,16,20,22-23H,6-9,11-14H2,1-3H3
• InChIKey: GMNXJWQDTRMHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2-methylpropan-1-ol
• IUPAC传统名: 2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2-methylpropan-1-ol
• 别名: 2-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.002379
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.325972
• LogD (pH = 7.4): -1.240325
• Log P: 0.97277015
• 摩尔折射率: 106.9234 cm^3
• 极化性: 42.24621 Å^3
• 极化表面积: 74.19 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: 3
• Log P: 1.28
• LOG S: -1.61
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9