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

• ChemBase编号: 224883
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O4/c1-12-21-15-5-3-2-4-14(15)19(24)22(12)9-8-20-18(23)13-6-7-16-17(10-13)26-11-25-16/h2-7,10H,8-9,11H2,1H3,(H,20,23)
• InChIKey: CKEGIHVEQJGIFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280793
• PubChem CID: 52905419

理论计算性质

• Acid pKa: 14.602496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4931074
• LogD (pH = 7.4): 1.4963458
• Log P: 1.4963872
• 摩尔折射率: 96.1176 cm^3
• 极化性: 35.437298 Å^3
• 极化表面积: 80.23 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