2-(4-{[4-(benzyloxy)-2-methoxyphenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 734246
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2c(cc(OCc3ccccc3)cc2)OC)C(CC(=O)N(C)C)COCC1
• Canonical SMILES: COc1cc(ccc1CN1CCOCC1CC(=O)N(C)C)OCc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-24(2)23(26)13-20-17-28-12-11-25(20)15-19-9-10-21(14-22(19)27-3)29-16-18-7-5-4-6-8-18/h4-10,14,20H,11-13,15-17H2,1-3H3
• InChIKey: LLGNEQGMHLQMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(benzyloxy)-2-methoxyphenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[4-(benzyloxy)-2-methoxyphenyl]methyl}morpholin-3-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[4-(benzyloxy)-2-methoxybenzyl]-3-morpholinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4929931
• LogD (pH = 7.4): 2.4704974
• Log P: 2.5204453
• 摩尔折射率: 113.284 cm^3
• 极化性: 44.22142 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.67
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8