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

• ChemBase编号: 416727
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-12(2)17-20-15(21-26-17)8-9-22(3)16(24)10-23-11-19-14-7-5-4-6-13(14)18(23)25/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: VGDYXVQDIFGIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6055629
• LogD (pH = 7.4): 1.6066778
• Log P: 1.6066921
• 摩尔折射率: 98.5772 cm^3
• 极化性: 35.61194 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6