N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 612853
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(ccn1)CC)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)C(Oc1ccc2c(c1)cccc2)C)C
• InChI: InChI=1S/C20H23N3O2/c1-4-23-12-11-21-19(23)14-22(3)20(24)15(2)25-18-10-9-16-7-5-6-8-17(16)13-18/h5-13,15H,4,14H2,1-3H3
• InChIKey: LBJPIQBZQKPCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.252064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.217453
• LogD (pH = 7.4): 2.7351959
• Log P: 2.751862
• 摩尔折射率: 97.7052 cm^3
• 极化性: 38.946304 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6