2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 221609
• 分子式: C18H19N5O5S
• 平均质量: 417.43896
• 单一同位素质量: 417.11068973
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)Nc1nc(cs1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)Nc1scc(n1)C
• InChI: InChI=1S/C18H19N5O5S/c1-10-8-29-18(21-10)22-15(24)6-19-16(25)7-23-9-20-12-5-14(28-3)13(27-2)4-11(12)17(23)26/h4-5,8-9H,6-7H2,1-3H3,(H,19,25)(H,21,22,24)
• InChIKey: ZDTXCTHJOCRGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-{[(4-methyl-1,3-thiazol-2-yl)carbamoyl]methyl}acetamide

登记号

• PubChem SID: 164277519
• PubChem CID: 29147804

理论计算性质

• Acid pKa: 10.571216
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.086027466
• LogD (pH = 7.4): -0.085792564
• Log P: -0.085509755
• 摩尔折射率: 107.1611 cm^3
• 极化性: 39.131428 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