3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 631861
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(nc(on1)CCC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)c1occc1
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H17N5O4/c1-24(11-15-20-13-6-3-2-5-12(13)19(26)21-15)17(25)9-8-16-22-18(23-28-16)14-7-4-10-27-14/h2-7,10H,8-9,11H2,1H3,(H,20,21,26)
• InChIKey: REWYZTXORRCNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.6489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.220326
• LogD (pH = 7.4): 1.2185738
• Log P: 1.2207537
• 摩尔折射率: 112.2565 cm^3
• 极化性: 37.340775 Å^3
• 极化表面积: 113.83 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: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 6