1-{3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 376492
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(c(n(c1)CCCN1C(=O)CCC1)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n(CCCN2CCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-19-11-9-18(10-12-19)22-21(17-6-2-1-3-7-17)23-16-25(22)15-5-14-24-13-4-8-20(24)27/h1-3,6-7,9-12,16,26H,4-5,8,13-15H2
• InChIKey: BLVXXOZYJXXVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[5-(4-hydroxyphenyl)-4-phenylimidazol-1-yl]propyl}pyrrolidin-2-one
• 别名: 1-{3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.820047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6434488
• LogD (pH = 7.4): 2.901095
• Log P: 2.9076903
• 摩尔折射率: 105.7193 cm^3
• 极化性: 43.068794 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6