4-bromo-N-[(4-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 268024
• 分子式: C13H13BrN2O2
• 平均质量: 309.15852
• 单一同位素质量: 308.01603967
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)C)cc(c[nH]1)Br
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1[nH]cc(c1)Br)C
• InChI: InChI=1S/C13H13BrN2O2/c1-16(8-9-2-4-11(17)5-3-9)13(18)12-6-10(14)7-15-12/h2-7,15,17H,8H2,1H3
• InChIKey: JDFSOILZFMPSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-[(4-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-bromo-N-[(4-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• 别名: 4-bromo-N-[(4-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

登记号

• MDL号: MFCD12849773
• PubChem SID: 164323934
• PubChem CID: 47003198

理论计算性质

• Acid pKa: 9.48826
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4607396
• LogD (pH = 7.4): 2.4572747
• Log P: 2.460784
• 摩尔折射率: 73.7824 cm^3
• 极化性: 27.580383 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.106

产品相关信息

• 纯度: 95%