N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 751488
• 分子式: C17H14F3N3O3
• 平均质量: 365.3065696
• 单一同位素质量: 365.09872598
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C17H14F3N3O3/c1-10-6-11(15(26-10)17(18,19)20)7-21-14(24)8-23-9-22-13-5-3-2-4-12(13)16(23)25/h2-6,9H,7-8H2,1H3,(H,21,24)
• InChIKey: MJQRPFVWRXOFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.981586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7041267
• LogD (pH = 7.4): 1.7052488
• Log P: 1.7052642
• 摩尔折射率: 88.7265 cm^3
• 极化性: 31.233124 Å^3
• 极化表面积: 74.91 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: 1
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5