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

• ChemBase编号: 419401
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1c(noc1C(NC(=O)Cn1c(=O)c2c(nc1)cccc2)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NC(c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C21H19N5O3/c1-13-7-3-4-8-15(13)19-24-20(29-25-19)14(2)23-18(27)11-26-12-22-17-10-6-5-9-16(17)21(26)28/h3-10,12,14H,11H2,1-2H3,(H,23,27)
• InChIKey: JAEGGIAJHGFEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.067145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.861208
• LogD (pH = 7.4): 2.862313
• Log P: 2.8623357
• 摩尔折射率: 120.1015 cm^3
• 极化性: 40.316967 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.5
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5