methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]benzoate

• ChemBase编号: 210966
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O5/c1-26-17(24)12-7-3-5-9-14(12)19-15(22)10-21-16(23)11-6-2-4-8-13(11)20-18(21)25/h2-9H,10H2,1H3,(H,19,22)(H,20,25)
• InChIKey: IVKMRYXHUMBJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]benzoate

登记号

• PubChem SID: 164266876
• PubChem CID: 4837229

理论计算性质

• Acid pKa: 10.886829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.186384
• LogD (pH = 7.4): 3.1862473
• Log P: 3.1863859
• 摩尔折射率: 95.06 cm^3
• 极化性: 34.44924 Å^3
• 极化表面积: 104.81 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