N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 781833
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NC2c3c(nc(nc3)C(C)(C)C)CC(C2)(C)C)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-11-15(25-10-21-11)16(24)22-13-7-19(5,6)8-14-12(13)9-20-17(23-14)18(2,3)4/h9-10,13H,7-8H2,1-6H3,(H,22,24)
• InChIKey: OJZNAPRQRYWFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.287706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6474345
• LogD (pH = 7.4): 2.6478336
• Log P: 2.6478438
• 摩尔折射率: 95.5969 cm^3
• 极化性: 36.26438 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.07
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3