2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase编号: 319153
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(c(ncc1)c1cc(OCC(=O)N)ccc1)Cc1cnccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2/c18-16(22)12-23-15-5-1-4-14(9-15)17-20-7-8-21(17)11-13-3-2-6-19-10-13/h1-10H,11-12H2,(H2,18,22)
• InChIKey: BPEMPKMKYUSSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]phenoxy}acetamide
• 别名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.438737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40464482
• LogD (pH = 7.4): 1.102799
• Log P: 1.1233922
• 摩尔折射率: 95.8368 cm^3
• 极化性: 33.428867 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.64
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6