(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

• ChemBase编号: 221485
• 分子式: C19H21N5O5S
• 平均质量: 431.46554
• 单一同位素质量: 431.1263398
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nc(cs1)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1scc(n1)C)C
• InChI: InChI=1S/C19H21N5O5S/c1-10-8-30-19(21-10)23-17(26)11(2)22-16(25)7-24-9-20-13-6-15(29-4)14(28-3)5-12(13)18(24)27/h5-6,8-9,11H,7H2,1-4H3,(H,22,25)(H,21,23,26)/t11-/m0/s1
• InChIKey: ATLCQVUUURZMOK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

登记号

• PubChem SID: 164277395
• PubChem CID: 29147463

理论计算性质

• Acid pKa: 10.528416
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4827364
• LogD (pH = 7.4): 0.48294348
• Log P: 0.4832545
• 摩尔折射率: 111.655 cm^3
• 极化性: 40.95356 Å^3
• 极化表面积: 122.22 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