1-tert-butyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 499687
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cc3c(OCCO3)cc2)C1)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)c1ncc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(2,3)22-11-13(9-17(22)23)18-20-10-14(21-18)12-4-5-15-16(8-12)25-7-6-24-15/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,20,21)
• InChIKey: DZFHUAUMJQHEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.798442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78779995
• LogD (pH = 7.4): 1.3388977
• Log P: 1.3582237
• 摩尔折射率: 93.827 cm^3
• 极化性: 37.597256 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3