N-(2-{4-[(5-methylnaphthalen-1-yl)methyl]morpholin-2-yl}ethyl)acetamide

• ChemBase编号: 616214
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2c3c(c(ccc3)C)ccc2)CC(OCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C20H26N2O2/c1-15-5-3-8-20-17(6-4-7-19(15)20)13-22-11-12-24-18(14-22)9-10-21-16(2)23/h3-8,18H,9-14H2,1-2H3,(H,21,23)
• InChIKey: ZUPOKARHSPTPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(5-methylnaphthalen-1-yl)methyl]morpholin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(5-methylnaphthalen-1-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: N-(2-{4-[(5-methyl-1-naphthyl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.003546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2314532
• LogD (pH = 7.4): 1.9136981
• Log P: 2.3406298
• 摩尔折射率: 97.0958 cm^3
• 极化性: 38.901646 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5