N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 225943
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O5/c1-11-21-15-4-3-13(23)7-14(15)19(25)22(11)9-18(24)20-8-12-2-5-16-17(6-12)27-10-26-16/h2-7,23H,8-10H2,1H3,(H,20,24)
• InChIKey: AWLGECXAIDPQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164281853
• PubChem CID: 71691941

理论计算性质

• Acid pKa: 8.650602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.92979074
• LogD (pH = 7.4): 0.9123967
• Log P: 0.9359746
• 摩尔折射率: 97.4505 cm^3
• 极化性: 36.286232 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4
• 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