N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 411589
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CN1C(=O)CCCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-20(2,3)19-22-12-14-15(10-21(4,5)11-16(14)24-19)23-17(26)13-25-9-7-6-8-18(25)27/h12,15H,6-11,13H2,1-5H3,(H,23,26)
• InChIKey: FUCNTJATPSEBPD-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)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.791278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6759012
• LogD (pH = 7.4): 2.676306
• Log P: 2.6763113
• 摩尔折射率: 104.9445 cm^3
• 极化性: 40.650967 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4