4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 780556
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2)c1c2OC(Cc2ccc1)(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc2c1OC(C2)(C)C)N1CCNC1=O
• InChI: InChI=1S/C22H23N3O3/c1-22(2)12-13-4-3-5-16(20(13)28-22)17-11-19(26)24-18-10-14(6-7-15(17)18)25-9-8-23-21(25)27/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: BCXNUPIZNYMHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.500135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3371928
• LogD (pH = 7.4): 2.3371925
• Log P: 2.3371928
• 摩尔折射率: 107.2426 cm^3
• 极化性: 40.274826 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2