4-{[(1S)-2-(4-hydroxyphenyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}butanoic acid

• ChemBase编号: 106287
• 分子式: C24H21F3N2O7
• 平均质量: 506.4279496
• 单一同位素质量: 506.13008568
• SMILES: OC(=O)CCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)Cc1ccc(cc1)O)CCCC(=O)O
• InChI: InChI=1S/C24H21F3N2O7/c25-24(26,27)17-12-22(34)36-19-11-14(6-9-16(17)19)28-23(35)18(10-13-4-7-15(30)8-5-13)29-20(31)2-1-3-21(32)33/h4-9,11-12,18,30H,1-3,10H2,(H,28,35)(H,29,31)(H,32,33)/t18-/m0/s1
• InChIKey: ICRPVCCCOQSVRN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S)-2-(4-hydroxyphenyl)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[(1S)-2-(4-hydroxyphenyl)-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}butanoic acid
• 别名: Glutaryl-Tyr-AFC; Glutaryl-Y-AFC; Glutaryl-Tyr-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105934
• PubChem CID: 25108509

理论计算性质

• Acid pKa: 4.0166287
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2769971
• LogD (pH = 7.4): -0.38229895
• Log P: 2.770565
• 摩尔折射率: 121.0177 cm^3
• 极化性: 44.87082 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false