N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 590654
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H15FN4O2/c20-13-5-6-16-12(7-13)8-14(23-16)9-21-18(25)10-24-11-22-17-4-2-1-3-15(17)19(24)26/h1-8,11,23H,9-10H2,(H,21,25)
• InChIKey: ZATFTCZUNXSBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.070477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7279353
• LogD (pH = 7.4): 1.7290577
• Log P: 1.7290728
• 摩尔折射率: 96.3926 cm^3
• 极化性: 36.167633 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.36
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4