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

• ChemBase编号: 728104
• 分子式: C24H34N2O3S
• 平均质量: 430.60336
• 单一同位素质量: 430.22901396
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccc(cc2)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C24H34N2O3S/c1-19-3-5-20(6-4-19)9-10-25-16-21-7-8-23(24(15-21)28-2)29-18-22(27)17-26-11-13-30-14-12-26/h3-8,15,22,25,27H,9-14,16-18H2,1-2H3
• InChIKey: SELQANUPFKIUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9077524
• LogD (pH = 7.4): 0.7791117
• Log P: 3.4922762
• 摩尔折射率: 125.9829 cm^3
• 极化性: 49.23063 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.97
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10