9H-fluoren-9-ylmethyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate

• ChemBase编号: 245610
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC1C(=O)OC(C1)(C)C
• Canonical SMILES: O=C(NC1CC(OC1=O)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c1-21(2)11-18(19(23)26-21)22-20(24)25-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,22,24)
• InChIKey: QEVUGTQUQFVVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate
• 别名: 9H-fluoren-9-ylmethyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate

登记号

• MDL号: MFCD23144105
• PubChem SID: 164301520
• PubChem CID: 71757753

理论计算性质

• Acid pKa: 13.470275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4199896
• LogD (pH = 7.4): 3.4199893
• Log P: 3.4199896
• 摩尔折射率: 96.551 cm^3
• 极化性: 39.046856 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.613

产品相关信息

• 纯度: 95%