3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 531759
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O3/c1-11-16(20-25-19-11)14-7-4-8-22(14)15(23)9-21-10-18-13-6-3-2-5-12(13)17(21)24/h2-3,5-6,10,14H,4,7-9H2,1H3
• InChIKey: RPDGAEYTTQXFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.141846
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20958556
• LogD (pH = 7.4): 0.21071053
• Log P: 0.21072489
• 摩尔折射率: 91.8351 cm^3
• 极化性: 33.073032 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.01
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3