methyl 5-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-oxopentanoate

• ChemBase编号: 712336
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1(C(=O)CCCC(=O)OC)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H25NO5/c1-22-15-6-3-5-14(11-15)12-16-13-19(9-10-24-16)17(20)7-4-8-18(21)23-2/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3
• InChIKey: TXHUGBLDYABLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-oxopentanoate
• 别名: methyl 5-[2-(3-methoxybenzyl)-4-morpholinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5291188
• LogD (pH = 7.4): 1.5291189
• Log P: 1.5291189
• 摩尔折射率: 89.0982 cm^3
• 极化性: 35.06822 Å^3
• 极化表面积: 65.07 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: 2.22
• LOG S: -2.63
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6