3-(1H-imidazol-2-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylbenzamide

• ChemBase编号: 626010
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N(C(c1ccc(cc1)OC)CC)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cccc(c1)c1[nH]ccn1)C)CC
• InChI: InChI=1S/C21H23N3O2/c1-4-19(15-8-10-18(26-3)11-9-15)24(2)21(25)17-7-5-6-16(14-17)20-22-12-13-23-20/h5-14,19H,4H2,1-3H3,(H,22,23)
• InChIKey: DJIDGKFLYAOAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylbenzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylbenzamide
• 别名: 3-(1H-imidazol-2-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.62409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.019134
• LogD (pH = 7.4): 3.6549354
• Log P: 3.6834378
• 摩尔折射率: 113.0048 cm^3
• 极化性: 39.7217 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6