N-methyl-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 562260
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(n1)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H15N5O3/c1-24(11-15-21-17(27-23-15)12-7-3-2-4-8-12)18(25)16-13-9-5-6-10-14(13)20-19(26)22-16/h2-10H,11H2,1H3,(H,20,22,26)
• InChIKey: KPNYRNNDCGVGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-quinazoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.065855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.925202
• LogD (pH = 7.4): 2.9243095
• Log P: 2.9252133
• 摩尔折射率: 110.2091 cm^3
• 极化性: 36.924545 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.94
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4