2-methoxyethyl 3-(4,4,4-trifluorobutanamido)azepane-1-carboxylate

• ChemBase编号: 793986
• 分子式: C14H23F3N2O4
• 平均质量: 340.3386296
• 单一同位素质量: 340.16099189
• SMILES: N1(C(=O)OCCOC)CC(NC(=O)CCC(F)(F)F)CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCC(C1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H23F3N2O4/c1-22-8-9-23-13(21)19-7-3-2-4-11(10-19)18-12(20)5-6-14(15,16)17/h11H,2-10H2,1H3,(H,18,20)
• InChIKey: LRXOXHRDOLIHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-(4,4,4-trifluorobutanamido)azepane-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-(4,4,4-trifluorobutanamido)azepane-1-carboxylate
• 别名: 2-methoxyethyl 3-[(4,4,4-trifluorobutanoyl)amino]azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.000624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2566414
• LogD (pH = 7.4): 1.2566406
• Log P: 1.2566415
• 摩尔折射率: 76.1434 cm^3
• 极化性: 29.135504 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8