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

• ChemBase编号: 448553
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: N(Cc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)(C1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(C1CCOCC1)C
• InChI: InChI=1S/C21H34N2O5/c1-22(18-5-9-26-10-6-18)14-17-3-4-20(21(13-17)25-2)28-16-19(24)15-23-7-11-27-12-8-23/h3-4,13,18-19,24H,5-12,14-16H2,1-2H3
• InChIKey: SAOKSGTVLRHVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.644722
• LogD (pH = 7.4): -1.1913593
• Log P: 0.7302953
• 摩尔折射率: 109.0587 cm^3
• 极化性: 42.9103 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.08
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 9