N,3,6-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 490376
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(onc2C)nc(cc1C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H17N5O3/c1-10-8-13(16-11(2)23-27-18(16)20-10)19(26)24(3)9-15-21-14-7-5-4-6-12(14)17(25)22-15/h4-8H,9H2,1-3H3,(H,21,22,25)
• InChIKey: DBUATEZSTBGCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N,3,6-trimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54160213
• LogD (pH = 7.4): 0.5398359
• Log P: 0.541961
• 摩尔折射率: 100.509 cm^3
• 极化性: 36.61318 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 0.26
• LOG S: -3.38
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3