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

• ChemBase编号: 751638
• 分子式: C18H32N2O3S
• 平均质量: 356.52328
• 单一同位素质量: 356.21336389
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCSC)OC
• Canonical SMILES: CSCCNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O
• InChI: InChI=1S/C18H32N2O3S/c1-5-20(6-2)13-16(21)14-23-17-8-7-15(11-18(17)22-3)12-19-9-10-24-4/h7-8,11,16,19,21H,5-6,9-10,12-14H2,1-4H3
• InChIKey: QTTQKOYYNWLERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2966194
• LogD (pH = 7.4): -1.4822681
• Log P: 2.1105468
• 摩尔折射率: 102.8371 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: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.06
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8