(2R)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 217679
• 分子式: C18H15N3O6
• 平均质量: 369.3282
• 单一同位素质量: 369.09608522
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O6/c22-11-7-5-10(6-8-11)15(17(25)26)20-14(23)9-21-16(24)12-3-1-2-4-13(12)19-18(21)27/h1-8,15,22H,9H2,(H,19,27)(H,20,23)(H,25,26)/t15-/m1/s1
• InChIKey: JZYPCYHRVNFKDS-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (R)-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido](4-hydroxyphenyl)acetic acid

登记号

• PubChem SID: 164273589
• PubChem CID: 16407677

理论计算性质

• Acid pKa: 3.0565622
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.78461725
• LogD (pH = 7.4): -1.844853
• Log P: 1.6261878
• 摩尔折射率: 93.8997 cm^3
• 极化性: 34.898598 Å^3
• 极化表面积: 136.04 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