2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one

• ChemBase编号: 233649
• 分子式: C16H16ClF2NO2
• 平均质量: 327.7535464
• 单一同位素质量: 327.08376288
• SMILES: c1(c(n(c(c1)C)c1ccc(OC(F)F)cc1)C)C(=O)C(Cl)C
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(C)cc(c1C)C(=O)C(Cl)C)F
• InChI: InChI=1S/C16H16ClF2NO2/c1-9-8-14(15(21)10(2)17)11(3)20(9)12-4-6-13(7-5-12)22-16(18)19/h4-8,10,16H,1-3H3
• InChIKey: DJCARZPPCAKQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one
• IUPAC传统名: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl}propan-1-one
• 别名: 2-chloro-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}propan-1-one

登记号

• MDL号: MFCD04617321
• PubChem SID: 164289559
• PubChem CID: 3478467

理论计算性质

• Acid pKa: 15.698397
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6294
• LogD (pH = 7.4): 3.6294
• Log P: 3.6294
• 摩尔折射率: 92.2318 cm^3
• 极化性: 31.22813 Å^3
• 极化表面积: 31.23 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

• 熔点: 93 - 95°C
• 疏水性(logP): 4.832

产品相关信息

• 纯度: 95%