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

• ChemBase编号: 679248
• 分子式: C19H34N2O3S
• 平均质量: 370.54986
• 单一同位素质量: 370.22901396
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCCSC)OC
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O
• InChI: InChI=1S/C19H34N2O3S/c1-5-21(6-2)14-17(22)15-24-18-9-8-16(12-19(18)23-3)13-20-10-7-11-25-4/h8-9,12,17,20,22H,5-7,10-11,13-15H2,1-4H3
• InChIKey: WCOYFEMTYLFNKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1535053
• LogD (pH = 7.4): -1.5892274
• Log P: 2.3264139
• 摩尔折射率: 107.5485 cm^3
• 极化性: 42.352196 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.27
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9