N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 227678
• 分子式: C21H21N3O6
• 平均质量: 411.40794
• 单一同位素质量: 411.14303541
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1cc3c(OCO3)cc1)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H21N3O6/c1-12-23-15-10-18(28-3)17(27-2)9-14(15)21(26)24(12)7-6-22-20(25)13-4-5-16-19(8-13)30-11-29-16/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,25)
• InChIKey: UGTWLVCPZYLPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164283588
• PubChem CID: 71754801

理论计算性质

• Acid pKa: 14.602496
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.179629
• LogD (pH = 7.4): 1.1810268
• Log P: 1.1810447
• 摩尔折射率: 109.044 cm^3
• 极化性: 40.527588 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 6
• 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