N-methyl-2-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 463248
• 分子式: C18H14N6O3
• 平均质量: 362.34216
• 单一同位素质量: 362.11273834
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1nc(=O)[nH]c2c1cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H14N6O3/c1-24(10-14-21-16(23-27-14)11-6-8-19-9-7-11)17(25)15-12-4-2-3-5-13(12)20-18(26)22-15/h2-9H,10H2,1H3,(H,20,22,26)
• InChIKey: GERLZRZEMMAMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-quinazoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.065851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6908858
• LogD (pH = 7.4): 1.6905354
• Log P: 1.6914463
• 摩尔折射率: 108.178 cm^3
• 极化性: 36.05695 Å^3
• 极化表面积: 113.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -3.28
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 4