3-[(3-cyclopentaneamidophenyl)formamido]-4,4,4-trifluorobutanoic acid

• ChemBase编号: 827412
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: C(C(NC(=O)c1cc(NC(=O)C2CCCC2)ccc1)CC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)NC(=O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C17H19F3N2O4/c18-17(19,20)13(9-14(23)24)22-16(26)11-6-3-7-12(8-11)21-15(25)10-4-1-2-5-10/h3,6-8,10,13H,1-2,4-5,9H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: BCBHZKXFUZZGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopentaneamidophenyl)formamido]-4,4,4-trifluorobutanoic acid
• IUPAC传统名: 3-[(3-cyclopentaneamidophenyl)formamido]-4,4,4-trifluorobutanoic acid
• 别名: 3-({3-[(cyclopentylcarbonyl)amino]benzoyl}amino)-4,4,4-trifluorobutanoic acid

理论计算性质

JChem

• Acid pKa: 3.9810302
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.15636
• LogD (pH = 7.4): -0.48578566
• Log P: 2.6840653
• 摩尔折射率: 87.4016 cm^3
• 极化性: 32.057354 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6