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

• ChemBase编号: 209683
• 分子式: C21H21N3O6
• 平均质量: 411.40794
• 单一同位素质量: 411.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O6/c25-14-9-7-13(8-10-14)12-17(20(28)29)22-18(26)6-3-11-24-19(27)15-4-1-2-5-16(15)23-21(24)30/h1-2,4-5,7-10,17,25H,3,6,11-12H2,(H,22,26)(H,23,30)(H,28,29)/t17-/m0/s1
• InChIKey: OWTFPWHQKXEPHT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265593
• PubChem CID: 1787283

理论计算性质

• Acid pKa: 3.401023
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.3538682
• LogD (pH = 7.4): -0.9655564
• Log P: 2.440523
• 摩尔折射率: 108.1091 cm^3
• 极化性: 40.380863 Å^3
• 极化表面积: 136.04 Å^2
• 可自由旋转的化学键: 8
• 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