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

• ChemBase编号: 536939
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: C1(COC1)(CNCc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCC1(C)COC1
• InChI: InChI=1S/C19H30N2O3S/c1-19(14-23-15-19)13-20-10-16-4-2-3-5-18(16)24-12-17(22)11-21-6-8-25-9-7-21/h2-5,17,20,22H,6-15H2,1H3
• InChIKey: REPKIQSSQIREQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0128164
• LogD (pH = 7.4): -0.87632084
• Log P: 1.345857
• 摩尔折射率: 103.2925 cm^3
• 极化性: 40.909958 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.76
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9