4-fluoro-N-{2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)formamido]ethyl}benzamide

• ChemBase编号: 453487
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCCNC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C19H17FN4O3/c1-24-11-23-16-10-13(4-7-15(16)19(24)27)18(26)22-9-8-21-17(25)12-2-5-14(20)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,25)(H,22,26)
• InChIKey: WHUAFHFVWNYJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(3-methyl-4-oxoquinazolin-7-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.041125
• LogD (pH = 7.4): 1.0414689
• Log P: 1.0414734
• 摩尔折射率: 100.0517 cm^3
• 极化性: 35.524185 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5