N-[(3-hydroxyphenyl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 829701
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C18H17N3O2/c1-21(12-13-5-4-6-14(22)11-13)18(23)16-8-3-2-7-15(16)17-19-9-10-20-17/h2-11,22H,12H2,1H3,(H,19,20)
• InChIKey: ZXUUNCKDSNWYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxyphenyl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[(3-hydroxyphenyl)methyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-(3-hydroxybenzyl)-2-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.414386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0327766
• LogD (pH = 7.4): 2.5753531
• Log P: 2.5984464
• 摩尔折射率: 99.5797 cm^3
• 极化性: 34.122906 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.36
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4