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

• ChemBase编号: 377196
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N(CC(COc1c(cc(CN(CCOc2ccccc2)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C24H36N2O4/c1-19(2)26(4)17-21(27)18-30-23-12-11-20(15-24(23)28-5)16-25(3)13-14-29-22-9-7-6-8-10-22/h6-12,15,19,21,27H,13-14,16-18H2,1-5H3
• InChIKey: NOSNVOHXEFWSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(2-phenoxyethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-phenoxyethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-phenoxyethyl)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: 1
• LogD (pH = 5.5): -2.6986387
• LogD (pH = 7.4): 0.51841486
• Log P: 3.4050422
• 摩尔折射率: 121.2283 cm^3
• 极化性: 47.72593 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 3.79
• LOG S: -2.4
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11