methyl 4-{[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate

• ChemBase编号: 856856
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: C(=O)(c1ccc(cc1)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C24H32N2O6/c1-29-23-13-19(15-25-14-18-3-6-20(7-4-18)24(28)30-2)5-8-22(23)32-17-21(27)16-26-9-11-31-12-10-26/h3-8,13,21,25,27H,9-12,14-17H2,1-2H3
• InChIKey: DBWYATMMBKZXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]methyl}benzoate
• 别名: methyl 4-[({4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.078621
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8157916
• LogD (pH = 7.4): 0.8290897
• Log P: 2.1140113
• 摩尔折射率: 121.9264 cm^3
• 极化性: 47.74951 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.53
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 10