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

• ChemBase编号: 482427
• 分子式: C19H33N3O3S
• 平均质量: 383.54862
• 单一同位素质量: 383.22426293
• SMILES: N1(CC(COc2c(cc(cc2)CNCCN(C)C)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCN(C)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H33N3O3S/c1-21(2)7-6-20-13-16-4-5-18(19(12-16)24-3)25-15-17(23)14-22-8-10-26-11-9-22/h4-5,12,17,20,23H,6-11,13-15H2,1-3H3
• InChIKey: HTCRMCQLVYBMSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.50606
• LogD (pH = 7.4): -1.3563545
• Log P: 0.984365
• 摩尔折射率: 109.5932 cm^3
• 极化性: 43.150543 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -0.75
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9