methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate

• ChemBase编号: 477657
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)CCC(=O)OC)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23NO5/c1-21-14-5-3-13(4-6-14)11-15-12-18(9-10-23-15)16(19)7-8-17(20)22-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: HJGUCLOVEMNLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate
• 别名: methyl 4-[2-(4-methoxybenzyl)-4-morpholinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0845503
• LogD (pH = 7.4): 1.0845503
• Log P: 1.0845503
• 摩尔折射率: 84.4972 cm^3
• 极化性: 33.233963 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5