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

• ChemBase编号: 592842
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: N1(CC(COc2c(cc(cc2)CNCC2CCOCC2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCC2CCOCC2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H34N2O5/c1-25-21-12-18(14-22-13-17-4-8-26-9-5-17)2-3-20(21)28-16-19(24)15-23-6-10-27-11-7-23/h2-3,12,17,19,22,24H,4-11,13-16H2,1H3
• InChIKey: TYCOWSYMWSUDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078647
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4632876
• LogD (pH = 7.4): -1.6517181
• Log P: 0.8078481
• 摩尔折射率: 108.582 cm^3
• 极化性: 42.910336 Å^3
• 极化表面积: 72.42 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: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.13
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 9