ethyl 4,4,4-trifluoro-3-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]butanoate

• ChemBase编号: 386673
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NC(C(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)NC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20F3N3O4/c1-2-28-16(26)10-14(18(19,20)21)23-15(25)8-5-9-24-11-22-13-7-4-3-6-12(13)17(24)27/h3-4,6-7,11,14H,2,5,8-10H2,1H3,(H,23,25)
• InChIKey: KWZJPTDAQZJTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,4,4-trifluoro-3-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]butanoate
• IUPAC传统名: ethyl 4,4,4-trifluoro-3-[4-(4-oxoquinazolin-3-yl)butanamido]butanoate
• 别名: ethyl 4,4,4-trifluoro-3-{[4-(4-oxoquinazolin-3(4H)-yl)butanoyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 9.403554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5992641
• LogD (pH = 7.4): 1.5975494
• Log P: 1.60137
• 摩尔折射率: 95.476 cm^3
• 极化性: 34.851242 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.0
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 9