1-[2-methoxy-5-({[2-(4-methoxyphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 477923
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCCc1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCCc1ccc(cc1)OC
• InChI: InChI=1S/C24H36N2O4/c1-18(2)26(3)16-21(27)17-30-24-14-20(8-11-23(24)29-5)15-25-13-12-19-6-9-22(28-4)10-7-19/h6-11,14,18,21,25,27H,12-13,15-17H2,1-5H3
• InChIKey: GWFFWHNQFQCVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[2-(4-methoxyphenyl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methoxyphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-5-({[2-(4-methoxyphenyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2681332
• LogD (pH = 7.4): -0.8198134
• Log P: 3.2334077
• 摩尔折射率: 121.2122 cm^3
• 极化性: 47.6457 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.88
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10