7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 648338
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)c1cc2[nH]c(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H17N3O3/c1-13-10-20(25)23-17-12-15(3-4-16(13)17)24-7-6-22-21(24)14-2-5-18-19(11-14)27-9-8-26-18/h2-7,10-12H,8-9H2,1H3,(H,23,25)
• InChIKey: GSXLMASSWAKSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-4-methyl-1H-quinolin-2-one
• 别名: 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.663961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7672925
• LogD (pH = 7.4): 3.186796
• Log P: 3.1976042
• 摩尔折射率: 123.5686 cm^3
• 极化性: 39.649097 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.42
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2