3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 180769
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c(c(OC)ccc1)O)cccc2)CC
• Canonical SMILES: COc1cccc(c1O)/C=C/c1nc2ccccc2c(=O)n1CC
• InChI: InChI=1S/C19H18N2O3/c1-3-21-17(20-15-9-5-4-8-14(15)19(21)23)12-11-13-7-6-10-16(24-2)18(13)22/h4-12,22H,3H2,1-2H3/b12-11+
• InChIKey: ADPPOSPSFYPNBX-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

登记号

• PubChem SID: 164236679
• PubChem CID: 5726637

理论计算性质

• Acid pKa: 9.780755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2504816
• LogD (pH = 7.4): 3.2503085
• Log P: 3.25212
• 摩尔折射率: 95.8955 cm^3
• 极化性: 34.893814 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds