[5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate

• ChemBase编号: 95432
• 分子式: C17H19F2NO2
• 平均质量: 307.3350664
• 单一同位素质量: 307.13838529
• SMILES: N(=C\1/C(=C(C)C)CCC(C1)C)\OC(=O)c1c(cccc1F)F
• Canonical SMILES: CC1CCC(=C(C)C)/C(=N/OC(=O)c2c(F)cccc2F)/C1
• InChI: InChI=1S/C17H19F2NO2/c1-10(2)12-8-7-11(3)9-15(12)20-22-17(21)16-13(18)5-4-6-14(16)19/h4-6,11H,7-9H2,1-3H3
• InChIKey: XQRHDRXMVNCQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate
• IUPAC传统名: [5-methyl-2-(propan-2-ylidene)cyclohexylidene]amino 2,6-difluorobenzoate
• 别名: 1,3-difluoro-2-[({[5-methyl-2-(1-methylethylidene)cyclohexylidene]amino}oxy)carbonyl]benzene

登记号

• MDL号: MFCD00102139
• PubChem SID: 162082081
• PubChem CID: 6374491

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3484535
• LogD (pH = 7.4): 5.3484683
• Log P: 5.3484683
• 摩尔折射率: 81.2059 cm^3
• 极化性: 30.447504 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false