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

• ChemBase编号: 210027
• 分子式: C19H17N3O6
• 平均质量: 383.35478
• 单一同位素质量: 383.11173528
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O6/c23-12-7-5-11(6-8-12)9-15(18(26)27)20-16(24)10-22-17(25)13-3-1-2-4-14(13)21-19(22)28/h1-8,15,23H,9-10H2,(H,20,24)(H,21,28)(H,26,27)/t15-/m0/s1
• InChIKey: CBRJQKFFKGKWNC-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265937
• PubChem CID: 8015720

理论计算性质

• Acid pKa: 3.218246
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.34532997
• LogD (pH = 7.4): -1.5307513
• Log P: 1.914849
• 摩尔折射率: 98.6547 cm^3
• 极化性: 36.726715 Å^3
• 极化表面积: 136.04 Å^2
• 可自由旋转的化学键: 6
• 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