methyl 5-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-5-oxopentanoate

• ChemBase编号: 732129
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25NO4/c1-25-21(24)11-5-10-20(23)22-12-13-26-18(15-22)14-17-8-4-7-16-6-2-3-9-19(16)17/h2-4,6-9,18H,5,10-15H2,1H3
• InChIKey: GPZBIMOZOXFQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-5-oxopentanoate
• 别名: methyl 5-[2-(1-naphthylmethyl)-4-morpholinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.676267
• LogD (pH = 7.4): 2.676267
• Log P: 2.676267
• 摩尔折射率: 99.0852 cm^3
• 极化性: 40.022106 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.94
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6