2-[(E)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 180707
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)/C=C/c1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)[nH]1)c(n2C)C
• InChI: InChI=1S/C21H19N3O2/c1-13-15(17-12-14(26-3)8-10-19(17)24(13)2)9-11-20-22-18-7-5-4-6-16(18)21(25)23-20/h4-12H,1-3H3,(H,22,23,25)/b11-9+
• InChIKey: ASODXVJKFUNORO-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(E)-2-(5-methoxy-1,2-dimethylindol-3-yl)ethenyl]-3H-quinazolin-4-one

登记号

• PubChem SID: 164236617
• PubChem CID: 5336390

理论计算性质

• Acid pKa: 9.95372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4937668
• LogD (pH = 7.4): 3.4962142
• Log P: 3.4972005
• 摩尔折射率: 105.4022 cm^3
• 极化性: 39.34654 Å^3
• 极化表面积: 55.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds