N-cyclopropyl-2,6-dihydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 388409
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1c(O)cccc1O
• Canonical SMILES: Oc1cccc(c1C(=O)N(C1CC1)Cc1nccn1C)O
• InChI: InChI=1S/C15H17N3O3/c1-17-8-7-16-13(17)9-18(10-5-6-10)15(21)14-11(19)3-2-4-12(14)20/h2-4,7-8,10,19-20H,5-6,9H2,1H3
• InChIKey: SXFLTXQKCJTXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,6-dihydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-2,6-dihydroxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: N-cyclopropyl-2,6-dihydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.019181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7827592
• LogD (pH = 7.4): 2.2201958
• Log P: 2.3325179
• 摩尔折射率: 77.8939 cm^3
• 极化性: 29.2149 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.25
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4