N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propanamidobenzamide

• ChemBase编号: 456014
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N(C(=O)c1cc(NC(=O)CC)ccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H22N4O2/c1-3-17(23)20-14-6-4-5-13(11-14)18(24)22(15-7-8-15)12-16-19-9-10-21(16)2/h4-6,9-11,15H,3,7-8,12H2,1-2H3,(H,20,23)
• InChIKey: GBYIRUZZVHKQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propanamidobenzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-propanamidobenzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.838845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0294598
• LogD (pH = 7.4): 1.5602444
• Log P: 1.5778946
• 摩尔折射率: 93.422 cm^3
• 极化性: 34.69464 Å^3
• 极化表面积: 67.23 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: 1.01
• LOG S: -2.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6