N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 770981
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCc1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O4/c1-22-10-21-15-9-13(3-4-14(15)19(22)24)18(23)20-7-6-12-2-5-16-17(8-12)26-11-25-16/h2-5,8-10H,6-7,11H2,1H3,(H,20,23)
• InChIKey: LCWKGGDHPZDXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6587538
• LogD (pH = 7.4): 1.6590976
• Log P: 1.659102
• 摩尔折射率: 96.9057 cm^3
• 极化性: 35.43585 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.79
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4