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

• ChemBase编号: 222355
• 分子式: C20H23N5O5S2
• 平均质量: 477.55712
• 单一同位素质量: 477.11406086
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nccs1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1nccs1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23N5O5S2/c1-29-15-8-12-14(9-16(15)30-2)22-11-25(19(12)28)10-17(26)23-13(4-6-31-3)18(27)24-20-21-5-7-32-20/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,23,26)(H,21,24,27)/t13-/m0/s1
• InChIKey: ADFRWIASMPPSOQ-ZDUSSCGKSA-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]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-4-(methylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide

登记号

• PubChem SID: 164278265
• PubChem CID: 39377987

理论计算性质

• Acid pKa: 10.519048
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0027943
• LogD (pH = 7.4): 1.0029953
• Log P: 1.0033127
• 摩尔折射率: 124.1522 cm^3
• 极化性: 45.920513 Å^3
• 极化表面积: 122.22 Å^2
• 可自由旋转的化学键: 10
• 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