1-methyl-3-{2-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-1-yl}pyrrolidin-2-one

• ChemBase编号: 494220
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(ncc1)c1cc(OCc2ncccc2)ccc1)C1C(=O)N(CC1)C
• Canonical SMILES: CN1CCC(C1=O)n1ccnc1c1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O2/c1-23-11-8-18(20(23)25)24-12-10-22-19(24)15-5-4-7-17(13-15)26-14-16-6-2-3-9-21-16/h2-7,9-10,12-13,18H,8,11,14H2,1H3
• InChIKey: BIKURECNQDWNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-1-yl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{2-[3-(pyridin-2-ylmethoxy)phenyl]imidazol-1-yl}pyrrolidin-2-one
• 别名: 1-methyl-3-{2-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-1-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.224166
• LogD (pH = 7.4): 1.7367599
• Log P: 1.7526073
• 摩尔折射率: 107.7497 cm^3
• 极化性: 38.30154 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5