N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 769039
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1cnc2c(c1=O)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-23(10-16-21-17(27-22-16)9-13(2)3)18(25)11-24-12-20-15-8-6-5-7-14(15)19(24)26/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: NQLHHZPAWCASBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.162498
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.956075
• LogD (pH = 7.4): 1.95719
• Log P: 1.9572042
• 摩尔折射率: 103.2015 cm^3
• 极化性: 37.442566 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7