N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 332030
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C(Oc1cc2c(cc1)cccc2)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N(CCCc1nccn1C)C
• InChI: InChI=1S/C21H25N3O2/c1-16(26-19-11-10-17-7-4-5-8-18(17)15-19)21(25)24(3)13-6-9-20-22-12-14-23(20)2/h4-5,7-8,10-12,14-16H,6,9,13H2,1-3H3
• InChIKey: JYQGQZVYPZTXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.324856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1871662
• LogD (pH = 7.4): 2.8821766
• Log P: 2.920728
• 摩尔折射率: 102.411 cm^3
• 极化性: 40.793007 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7