(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide

• ChemBase编号: 216441
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(C)C)CO)Cc1ccccc1
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-14(2)18(13-26)23-20(27)19(12-15-8-4-3-5-9-15)25-21(28)16-10-6-7-11-17(16)24-22(25)29/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,23,27)(H,24,29)/t18-,19+/m1/s1
• InChIKey: XXTSQYANBNTQOK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide

登记号

• PubChem SID: 164272351
• PubChem CID: 8016106

理论计算性质

• Acid pKa: 11.369851
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3543987
• LogD (pH = 7.4): 3.354355
• Log P: 3.3543992
• 摩尔折射率: 110.2959 cm^3
• 极化性: 41.639305 Å^3
• 极化表面积: 98.74 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