1-methyl-3-{2-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-1H-imidazol-1-yl}pyrrolidin-2-one

• ChemBase编号: 856084
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(C3C(=O)N(CC3)C)ccn2)cc1
• Canonical SMILES: O=C1N(C)CCC1n1ccnc1c1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H19N5O2/c1-23-11-9-15(20(23)26)25-12-10-21-18(25)16-7-8-17(27-16)19-22-13-5-3-4-6-14(13)24(19)2/h3-8,10,12,15H,9,11H2,1-2H3
• InChIKey: KNLLDKXHDBSGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]-1H-imidazol-1-yl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{2-[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]imidazol-1-yl}pyrrolidin-2-one
• 别名: 1-methyl-3-{2-[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]-1H-imidazol-1-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7587707
• LogD (pH = 7.4): 1.835882
• Log P: 1.8369583
• 摩尔折射率: 120.5302 cm^3
• 极化性: 40.33693 Å^3
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.79
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 3