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

• ChemBase编号: 563228
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCC)OC)O)CCSCC1
• Canonical SMILES: CCCCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H32N2O3S/c1-3-4-7-20-13-16-5-6-18(19(12-16)23-2)24-15-17(22)14-21-8-10-25-11-9-21/h5-6,12,17,20,22H,3-4,7-11,13-15H2,1-2H3
• InChIKey: RBEQUUHLFWVQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1134832
• LogD (pH = 7.4): -0.44990245
• Log P: 2.2896194
• 摩尔折射率: 105.4477 cm^3
• 极化性: 41.623806 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: 2.75
• LOG S: -2.42
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8