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

• ChemBase编号: 607699
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCSC)cccc1OC
• Canonical SMILES: CSCCNCc1cccc(c1OCC(CN1CCOCC1)O)OC
• InChI: InChI=1S/C18H30N2O4S/c1-22-17-5-3-4-15(12-19-6-11-25-2)18(17)24-14-16(21)13-20-7-9-23-10-8-20/h3-5,16,19,21H,6-14H2,1-2H3
• InChIKey: AIBUQZGIJJLBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7770715
• LogD (pH = 7.4): -0.17805299
• Log P: 1.1784303
• 摩尔折射率: 102.4144 cm^3
• 极化性: 40.477257 Å^3
• 极化表面积: 63.19 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: 1.22
• LOG S: -0.7
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9