tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate

• ChemBase编号: 278596
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)F)CC)OC(C)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O3/c1-5-13(11-6-8-12(17)9-7-11)19-14(20)10-18-15(21)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: IIFVYKFVFDAQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate
• 别名: tert-butyl N-({[1-(4-fluorophenyl)propyl]carbamoyl}methyl)carbamate

登记号

• MDL号: MFCD20233482
• PubChem SID: 164334506
• PubChem CID: 54594931

理论计算性质

• Acid pKa: 12.941845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5676277
• LogD (pH = 7.4): 2.5676267
• Log P: 2.5676277
• 摩尔折射率: 81.3671 cm^3
• 极化性: 31.55453 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.08

产品相关信息

• 纯度: 95%