4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 846268
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1n(cc(n1)c1cc2c(OC(C2)(C)C)cc1)C1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)n1nnc(c1)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2)10-14-8-13(4-5-17(14)26-19)16-12-23(21-20-16)15-9-18(24)22(11-15)6-7-25-3/h4-5,8,12,15H,6-7,9-11H2,1-3H3
• InChIKey: KGKFNEQHFBWRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.829346
• LogD (pH = 7.4): 1.8293468
• Log P: 1.8293468
• 摩尔折射率: 108.0567 cm^3
• 极化性: 38.50854 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5