N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 762605
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCCN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C22H34N4O2/c1-21(2,3)20-23-14-15-16(12-22(4,5)13-17(15)25-20)24-18(27)8-6-10-26-11-7-9-19(26)28/h14,16H,6-13H2,1-5H3,(H,24,27)
• InChIKey: HKOKNBKNPGQBAI-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-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.366097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.720742
• LogD (pH = 7.4): 2.7211468
• Log P: 2.721152
• 摩尔折射率: 109.7979 cm^3
• 极化性: 42.490177 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.41
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6