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

• ChemBase编号: 498609
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N(CC(COc1c(cc(cc1)CNCc1c(OC)cccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCc2ccccc2OC)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H34N2O4/c1-17(2)25(3)15-20(26)16-29-22-11-10-18(12-23(22)28-5)13-24-14-19-8-6-7-9-21(19)27-4/h6-12,17,20,24,26H,13-16H2,1-5H3
• InChIKey: ZFRZXFIGUHQHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.041744
• LogD (pH = 7.4): 0.1258684
• Log P: 2.9447465
• 摩尔折射率: 116.4572 cm^3
• 极化性: 45.878098 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: 2.36
• LOG S: -2.67
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9