2-methoxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-methylpropanamide

• ChemBase编号: 597640
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: C(=O)(NC(c1cc2c(cc(cc2)OC)cc1)C)C(OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)C(OC)(C)C)C
• InChI: InChI=1S/C18H23NO3/c1-12(19-17(20)18(2,3)22-5)13-6-7-15-11-16(21-4)9-8-14(15)10-13/h6-12H,1-5H3,(H,19,20)
• InChIKey: DWJLJBXHBGCCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-methylpropanamide
• IUPAC传统名: 2-methoxy-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-methylpropanamide
• 别名: 2-methoxy-N-[1-(6-methoxy-2-naphthyl)ethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.763304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.99365
• LogD (pH = 7.4): 2.9936497
• Log P: 2.99365
• 摩尔折射率: 86.968 cm^3
• 极化性: 35.14979 Å^3
• 极化表面积: 47.56 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: 2.79
• LOG S: -3.78
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5