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

• ChemBase编号: 218797
• 分子式: C20H19N3O6
• 平均质量: 397.38136
• 单一同位素质量: 397.12738534
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](c1ccc(cc1)O)C(=O)O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H19N3O6/c24-13-9-7-12(8-10-13)17(19(27)28)22-16(25)6-3-11-23-18(26)14-4-1-2-5-15(14)21-20(23)29/h1-2,4-5,7-10,17,24H,3,6,11H2,(H,21,29)(H,22,25)(H,27,28)/t17-/m1/s1
• InChIKey: ALQHGKUEDYIZSP-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274707
• PubChem CID: 16408744

理论计算性质

• Acid pKa: 3.2379365
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.08977763
• LogD (pH = 7.4): -1.2902186
• Log P: 2.1518617
• 摩尔折射率: 103.3541 cm^3
• 极化性: 38.54944 Å^3
• 极化表面积: 136.04 Å^2
• 可自由旋转的化学键: 7
• 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