1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 865947
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN(CC1CCOCC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(CC1CCOCC1)C
• InChI: InChI=1S/C26H38N2O4/c1-27(17-22-11-13-31-14-12-22)18-23-9-10-25(30-3)26(15-23)32-20-24(29)19-28(2)16-21-7-5-4-6-8-21/h4-10,15,22,24,29H,11-14,16-20H2,1-3H3
• InChIKey: ZCBMFLOYIAKPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1546826
• LogD (pH = 7.4): -0.08451932
• Log P: 3.1338696
• 摩尔折射率: 129.4148 cm^3
• 极化性: 50.69345 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: 3.02
• LOG S: -2.27
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11