benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate

• ChemBase编号: 802502
• 分子式: C19H15F6NO3
• 平均质量: 419.3177192
• 单一同位素质量: 419.09561267
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)OCc1ccccc1
• InChI: InChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)/t11-/m0/s1
• InChIKey: ICVQXOOPOAIZIA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
• IUPAC传统名: benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
• 别名: BENZYL ((1S)-2-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-1-METHYL-2-OXOETHYL)CARBAMATE

理论计算性质

• Acid pKa: 10.584177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0938325
• LogD (pH = 7.4): 5.093584
• Log P: 5.0938354
• 摩尔折射率: 91.9418 cm^3
• 极化性: 33.57231 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%