3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 222253
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N2O4/c1-23-15-8-7-12(11-16(15)24-2)9-10-20-17(21)13-5-3-4-6-14(13)19-18(20)22/h3-8,11H,9-10H2,1-2H3,(H,19,22)
• InChIKey: YIMCEDOEVLPKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164278163
• PubChem CID: 3297405

理论计算性质

• Acid pKa: 11.427873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.318415
• LogD (pH = 7.4): 3.3183768
• Log P: 3.3184154
• 摩尔折射率: 90.9668 cm^3
• 极化性: 33.800606 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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