3-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 441838
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2n(Cc3occc3)ccn2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1Cc1ccco1
• InChI: InChI=1S/C19H17N3O2/c1-12-8-13(2)17-14(9-12)10-16(19(23)21-17)18-20-5-6-22(18)11-15-4-3-7-24-15/h3-10H,11H2,1-2H3,(H,21,23)
• InChIKey: XWYXNERHQBOUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[1-(furan-2-ylmethyl)imidazol-2-yl]-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-[1-(2-furylmethyl)-1H-imidazol-2-yl]-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.380687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.55664
• LogD (pH = 7.4): 3.5595064
• Log P: 3.5595436
• 摩尔折射率: 94.1459 cm^3
• 极化性: 34.378468 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 63.82 Å^2
• 可自由旋转的化学键: 3