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

• ChemBase编号: 851564
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: c1(c(OCC(CN(C)C)O)ccc(c1)OC)CNCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCCOC(C)C)OCC(CN(C)C)O
• InChI: InChI=1S/C18H32N2O4/c1-14(2)23-9-8-19-11-15-10-17(22-5)6-7-18(15)24-13-16(21)12-20(3)4/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3
• InChIKey: XQGNHZWDLGNRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-[4-methoxy-2-({[2-(propan-2-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(2-{[(2-isopropoxyethyl)amino]methyl}-4-methoxyphenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(2-{[(2-isopropoxyethyl)amino]methyl}-4-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.400126
• LogD (pH = 7.4): -0.98643947
• Log P: 1.3309692
• 摩尔折射率: 96.4249 cm^3
• 极化性: 38.13857 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.29
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9