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

• ChemBase编号: 519463
• 分子式: C18H32N2O3S
• 平均质量: 356.52328
• 单一同位素质量: 356.21336389
• SMILES: N(CC(COc1c(cc(cc1)CNCCSC)OC)O)(C(C)C)C
• Canonical SMILES: CSCCNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-17-7-6-15(10-18(17)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3
• InChIKey: HBBVOBAGXHUISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2397475
• LogD (pH = 7.4): -1.4303608
• Log P: 2.1703138
• 摩尔折射率: 102.5073 cm^3
• 极化性: 40.50982 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.1
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9