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

• ChemBase编号: 749164
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1nc(=O)[nH]c2c1cccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H15N5O3/c1-21(8-12-18-14(24-20-12)9-6-7-9)15(22)13-10-4-2-3-5-11(10)17-16(23)19-13/h2-5,9H,6-8H2,1H3,(H,17,19,23)
• InChIKey: QYIXOHRCFIEYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-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): 1.7970595
• LogD (pH = 7.4): 1.796167
• Log P: 1.797071
• 摩尔折射率: 86.9474 cm^3
• 极化性: 31.438774 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: -0.94
• LOG S: -3.24
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4