2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 224640
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: N1(C(=O)c2c(NC1C(C)C)cccc2)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C(Nc3c(C2=O)cccc3)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H27N3O5/c1-13(2)21-24-16-9-7-6-8-15(16)22(27)25(21)12-19(26)23-14-10-17(28-3)20(30-5)18(11-14)29-4/h6-11,13,21,24H,12H2,1-5H3,(H,23,26)
• InChIKey: RLARQMGZQYZCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(2-isopropyl-4-oxo-1,2-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164280550
• PubChem CID: 52994340

理论计算性质

• Acid pKa: 13.194392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.117574
• LogD (pH = 7.4): 3.1175923
• Log P: 3.1175933
• 摩尔折射率: 115.4431 cm^3
• 极化性: 43.00051 Å^3
• 极化表面积: 89.13 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