tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate

• ChemBase编号: 262154
• 分子式: C13H18FN3O3
• 平均质量: 283.2987232
• 单一同位素质量: 283.13321967
• SMILES: C(=O)(NC(/C(=N/O)/N)c1ccc(cc1)F)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccc(cc1)F)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(18)16-10(11(15)17-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H2,15,17)(H,16,18)
• InChIKey: OBGKFZGAXUKVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-fluorophenyl)[(Z)-N'-hydroxycarbamimidoyl]methyl]carbamate
• 别名: tert-butyl N-[(4-fluorophenyl)(N'-hydroxycarbamimidoyl)methyl]carbamate

登记号

• MDL号: MFCD12913083
• PubChem SID: 164318064
• PubChem CID: 45791984

理论计算性质

• Acid pKa: 9.397439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6771997
• LogD (pH = 7.4): 1.6789064
• Log P: 1.683457
• 摩尔折射率: 71.2167 cm^3
• 极化性: 27.427313 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.193

产品相关信息

• 纯度: 95%