1-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 604663
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: n1c(CCNCc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)cccc1C
• Canonical SMILES: COc1cc(CNCCc2cccc(n2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H33N3O3S/c1-18-4-3-5-20(25-18)8-9-24-15-19-6-7-22(23(14-19)28-2)29-17-21(27)16-26-10-12-30-13-11-26/h3-7,14,21,24,27H,8-13,15-17H2,1-2H3
• InChIKey: KFXRSALAIUALFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4916985
• LogD (pH = 7.4): -0.5068589
• Log P: 1.9223759
• 摩尔折射率: 122.7985 cm^3
• 极化性: 48.325493 Å^3
• 极化表面积: 66.85 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: 2.27
• LOG S: -3.59
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10