2-{[(3Z)-1,5-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 182890
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: C\1(=C/c2[nH]c(=O)c3c(n2)cccc3)/C(=O)N(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)[nH]1)/C(=O)N2C
• InChI: InChI=1S/C19H15N3O2/c1-11-7-8-16-13(9-11)14(19(24)22(16)2)10-17-20-15-6-4-3-5-12(15)18(23)21-17/h3-10H,1-2H3,(H,20,21,23)/b14-10-
• InChIKey: LORGWOGUTKAKKE-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3Z)-1,5-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[(3Z)-1,5-dimethyl-2-oxoindol-3-ylidene]methyl}-3H-quinazolin-4-one

登记号

• PubChem SID: 164238800
• PubChem CID: 5861820

理论计算性质

• Acid pKa: 9.724791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4622924
• LogD (pH = 7.4): 2.4606967
• Log P: 2.4625032
• 摩尔折射率: 94.1817 cm^3
• 极化性: 33.993557 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 1
• 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