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

• ChemBase编号: 516543
• 分子式: C19H34N2O3S
• 平均质量: 370.54986
• 单一同位素质量: 370.22901396
• SMILES: N(CC(COc1c(cc(cc1)CNCCCSC)OC)O)(C(C)C)C
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C19H34N2O3S/c1-15(2)21(3)13-17(22)14-24-18-8-7-16(11-19(18)23-4)12-20-9-6-10-25-5/h7-8,11,15,17,20,22H,6,9-10,12-14H2,1-5H3
• InChIKey: LXFNDNQTQYFWND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0966334
• LogD (pH = 7.4): -1.5373201
• Log P: 2.386181
• 摩尔折射率: 107.2187 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: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.5
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10