1-(diethylamino)-3-[2-methoxy-5-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 521789
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: s1c(ccc1C)CNCc1cc(OCC(CN(CC)CC)O)c(cc1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCc2ccc(s2)C)ccc1OC)O)CC
• InChI: InChI=1S/C21H32N2O3S/c1-5-23(6-2)14-18(24)15-26-21-11-17(8-10-20(21)25-4)12-22-13-19-9-7-16(3)27-19/h7-11,18,22,24H,5-6,12-15H2,1-4H3
• InChIKey: QYLOPIJTEBBMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({[(5-methyl-2-thienyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5659695
• LogD (pH = 7.4): 0.53682524
• Log P: 3.601393
• 摩尔折射率: 112.27 cm^3
• 极化性: 43.76935 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.99
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8