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

• ChemBase编号: 379956
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(CN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)C)c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C24H36N2O4/c1-18(2)26(4)16-21(27)17-30-23-12-11-19(13-24(23)29-6)14-25(3)15-20-9-7-8-10-22(20)28-5/h7-13,18,21,27H,14-17H2,1-6H3
• InChIKey: XDFFFJUUCMPHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1344688
• LogD (pH = 7.4): 1.0132576
• Log P: 3.3277946
• 摩尔折射率: 121.7519 cm^3
• 极化性: 47.721428 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 3.43
• LOG S: -2.18
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9