3-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 421428
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(ncn1CCC(=O)N1CCCC1)c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: O=C(N1CCCC1)CCn1cnc(c1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-18-9-8-10-19(2)22(18)24-23(20-11-4-3-5-12-20)25-17-27(24)16-13-21(28)26-14-6-7-15-26/h3-5,8-12,17H,6-7,13-16H2,1-2H3
• InChIKey: NQJNPAUGLCHQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(2,6-dimethylphenyl)-4-phenylimidazol-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2,6-dimethylphenyl)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2193947
• LogD (pH = 7.4): 4.4622955
• Log P: 4.4667997
• 摩尔折射率: 113.7104 cm^3
• 极化性: 46.05307 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5