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

• ChemBase编号: 346418
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(C1CCOCC1)C
• InChI: InChI=1S/C21H36N2O4/c1-16(2)22(3)14-19(24)15-27-21-12-17(6-7-20(21)25-5)13-23(4)18-8-10-26-11-9-18/h6-7,12,16,18-19,24H,8-11,13-15H2,1-5H3
• InChIKey: OAAFIPNZVZJSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.73
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.905187
• LogD (pH = 7.4): -2.006135
• Log P: 1.7221787
• 摩尔折射率: 109.1516 cm^3
• 极化性: 42.936577 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.079113
• 质子受体: 6