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

• ChemBase编号: 434793
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: N1(CC(COc2c(cc(CN(CCOC)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O)C
• InChI: InChI=1S/C19H32N2O5/c1-20(6-9-23-2)13-16-4-5-18(19(12-16)24-3)26-15-17(22)14-21-7-10-25-11-8-21/h4-5,12,17,22H,6-11,13-15H2,1-3H3
• InChIKey: UNYVYQMFPDIQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0353096
• LogD (pH = 7.4): -0.2564448
• Log P: 0.7221337
• 摩尔折射率: 101.6267 cm^3
• 极化性: 39.95729 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.0
• LOG S: 0.09
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 9