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

• ChemBase编号: 594500
• 分子式: C23H31FN2O3S
• 平均质量: 434.5672432
• 单一同位素质量: 434.20394208
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ccc(F)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)F)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H31FN2O3S/c1-28-23-14-19(15-25-9-8-18-2-5-20(24)6-3-18)4-7-22(23)29-17-21(27)16-26-10-12-30-13-11-26/h2-7,14,21,25,27H,8-13,15-17H2,1H3
• InChIKey: ATRAQXCIXNMFEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2713487
• LogD (pH = 7.4): 0.46448356
• Log P: 3.1215568
• 摩尔折射率: 121.1581 cm^3
• 极化性: 47.110798 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: 3.41
• LOG S: -3.78
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10