N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-3,5-dimethylfuran-2-carboxamide

• ChemBase编号: 677835
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)NC2c3c(nc(nc3)N3CCOCC3)CC(C2)(C)C)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-13-9-14(2)28-18(13)19(26)23-16-10-21(3,4)11-17-15(16)12-22-20(24-17)25-5-7-27-8-6-25/h9,12,16H,5-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: OWAYLHYKOPHGRQ-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]-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-3,5-dimethylfuran-2-carboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-3,5-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.886763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.635109
• LogD (pH = 7.4): 2.6397974
• Log P: 2.6398587
• 摩尔折射率: 108.1226 cm^3
• 极化性: 40.10856 Å^3
• 极化表面积: 80.49 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: 2.78
• LOG S: -5.87
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3