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

• ChemBase编号: 587415
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1([nH]c(cn1)c1cc2c(OCCO2)cc1)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1ncc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O4/c1-23-5-4-21-11-13(9-17(21)22)18-19-10-14(20-18)12-2-3-15-16(8-12)25-7-6-24-15/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)
• InChIKey: JVTVLJAPNNGQJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31313974
• LogD (pH = 7.4): 0.23796222
• Log P: 0.2572885
• 摩尔折射率: 91.0649 cm^3
• 极化性: 36.457035 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5