4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide

• ChemBase编号: 672578
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1c(c(ccc1F)F)F
• Canonical SMILES: O=C(NCc1c(F)ccc(c1F)F)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16F3N3O2/c20-14-7-8-15(21)18(22)13(14)10-23-17(26)6-3-9-25-11-24-16-5-2-1-4-12(16)19(25)27/h1-2,4-5,7-8,11H,3,6,9-10H2,(H,23,26)
• InChIKey: GFNFMDSBXNSWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide
• IUPAC传统名: 4-(4-oxoquinazolin-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]butanamide
• 别名: 4-(4-oxoquinazolin-3(4H)-yl)-N-(2,3,6-trifluorobenzyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.208645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5193288
• LogD (pH = 7.4): 2.5213609
• Log P: 2.5213876
• 摩尔折射率: 95.3158 cm^3
• 极化性: 34.16704 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6