N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase编号: 436810
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc2c(C(NC(=O)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C16H24N4O2/c1-11(21)18-13-8-16(2,3)9-14-12(13)10-17-15(19-14)20-4-6-22-7-5-20/h10,13H,4-9H2,1-3H3,(H,18,21)
• InChIKey: RMIGTDAMIVEPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]acetamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.198376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0077041
• LogD (pH = 7.4): 1.0123949
• Log P: 1.012455
• 摩尔折射率: 84.8703 cm^3
• 极化性: 32.15847 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2