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

• ChemBase编号: 411194
• 分子式: C18H30N2O3S
• 平均质量: 354.5074
• 单一同位素质量: 354.19771383
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCSC)OC
• Canonical SMILES: CSCCNCc1ccc(c(c1)OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C18H30N2O3S/c1-22-17-6-5-15(12-19-7-10-24-2)11-18(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: XKBKNJDDEDTGKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.405312
• LogD (pH = 7.4): -1.3861456
• Log P: 1.8027283
• 摩尔折射率: 100.8809 cm^3
• 极化性: 39.780167 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.11
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9