N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethylidene]hydroxylamine

• ChemBase编号: 79487
• 分子式: C17H25NO
• 平均质量: 259.3865
• 单一同位素质量: 259.19361443
• SMILES: N(=C(\c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)/C)/O
• Canonical SMILES: O/N=C(/c1cc(cc2c1CCC2(C)C)C(C)(C)C)\C
• InChI: InChI=1S/C17H25NO/c1-11(18-19)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10,19H,7-8H2,1-6H3
• InChIKey: GXCYRUOTOFUODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethylidene]hydroxylamine
• IUPAC传统名: N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylidene]hydroxylamine
• 别名: 1-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]ethan-1-one oxime

登记号

• CAS号: 175136-27-3
• MDL号: MFCD00173891
• PubChem SID: 162044250
• PubChem CID: 5708549

理论计算性质

• Acid pKa: 9.479641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.677973
• LogD (pH = 7.4): 4.6765685
• Log P: 4.680181
• 摩尔折射率: 80.8533 cm^3
• 极化性: 31.04635 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true