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

• ChemBase编号: 659123
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1(CC(COc2c(CNCc3c(C)cccc3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1ccccc1C
• InChI: InChI=1S/C22H30N2O2S/c1-18-6-2-3-7-19(18)14-23-15-20-8-4-5-9-22(20)26-17-21(25)16-24-10-12-27-13-11-24/h2-9,21,23,25H,10-17H2,1H3
• InChIKey: TUAOBCRSJLHLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7848822
• LogD (pH = 7.4): 1.5895823
• Log P: 3.3612862
• 摩尔折射率: 114.7647 cm^3
• 极化性: 44.9587 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.15
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9