1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 542026
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: c1(c(ccc(c1)OC)CNCCSC)OCC(CN1CCCC1)O
• Canonical SMILES: CSCCNCc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C18H30N2O3S/c1-22-17-6-5-15(12-19-7-10-24-2)18(11-17)23-14-16(21)13-20-8-3-4-9-20/h5-6,11,16,19,21H,3-4,7-10,12-14H2,1-2H3
• InChIKey: LDUKQTDZAJYZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• LogD (pH = 7.4): -1.0478026
• Log P: 1.8027283
• 摩尔折射率: 100.8809 cm^3
• 极化性: 39.77885 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.079119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.277379

Provided by Chembridge

• Log P: 2.23
• LOG S: -1.93
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2