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

• ChemBase编号: 598907
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNC1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNC1CCOCC1
• InChI: InChI=1S/C20H34N2O4/c1-15(2)22(3)13-18(23)14-26-20-11-16(5-6-19(20)24-4)12-21-17-7-9-25-10-8-17/h5-6,11,15,17-18,21,23H,7-10,12-14H2,1-4H3
• InChIKey: RREWBJKIWIHCDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.157005
• LogD (pH = 7.4): -2.6730437
• Log P: 1.3391308
• 摩尔折射率: 103.8569 cm^3
• 极化性: 41.095257 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.49
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 8