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

• ChemBase编号: 518502
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nc(=O)[nH]c2c1cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H17N5O3/c1-9(2)14-18-12(20-24-14)8-21(3)15(22)13-10-6-4-5-7-11(10)17-16(23)19-13/h4-7,9H,8H2,1-3H3,(H,17,19,23)
• InChIKey: MHOZGUXTLUOJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-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): 2.2674937
• LogD (pH = 7.4): 2.2666013
• Log P: 2.2675052
• 摩尔折射率: 88.7496 cm^3
• 极化性: 32.15016 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: -0.46
• LOG S: -3.17
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3