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

• ChemBase编号: 350821
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: N1(CC(COc2c(CNCCC3=CCCCC3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCC1=CCCCC1
• InChI: InChI=1S/C22H34N2O2S/c25-21(17-24-12-14-27-15-13-24)18-26-22-9-5-4-8-20(22)16-23-11-10-19-6-2-1-3-7-19/h4-6,8-9,21,23,25H,1-3,7,10-18H2
• InChIKey: UXUUWEOJLWRNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.64
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2
• Log P: 4.12

JChem

• 摩尔折射率: 116.3839 cm^3
• 极化性: 45.517513 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.078968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.210434
• LogD (pH = 7.4): 0.8013883
• Log P: 3.1987104