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

• ChemBase编号: 380612
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(nc2c(C(NC(=O)c3ccc(cc3)F)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)11-17(24-19(27)14-3-5-15(22)6-4-14)16-13-23-20(25-18(16)12-21)26-7-9-28-10-8-26/h3-6,13,17H,7-12H2,1-2H3,(H,24,27)
• InChIKey: GQXJOPTTXFNPOY-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]-4-fluorobenzamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-4-fluorobenzamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.278824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0045812
• LogD (pH = 7.4): 3.0092711
• Log P: 3.0093315
• 摩尔折射率: 105.7572 cm^3
• 极化性: 39.36741 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3