4-bromo-N-methyl-N-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 266299
• 分子式: C14H15BrN2O
• 平均质量: 307.1857
• 单一同位素质量: 306.03677511
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C)cc(c[nH]1)Br
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1[nH]cc(c1)Br)C
• InChI: InChI=1S/C14H15BrN2O/c1-10-4-3-5-11(6-10)9-17(2)14(18)13-7-12(15)8-16-13/h3-8,16H,9H2,1-2H3
• InChIKey: NBDHCZLNYYKNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N-methyl-N-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-bromo-N-methyl-N-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• 别名: 4-bromo-N-methyl-N-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

登记号

• MDL号: MFCD13205009
• PubChem SID: 164322209
• PubChem CID: 47002659

理论计算性质

• Acid pKa: 12.3501425
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2777705
• LogD (pH = 7.4): 3.277766
• Log P: 3.2777705
• 摩尔折射率: 76.8427 cm^3
• 极化性: 28.664429 Å^3
• 极化表面积: 36.1 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): 3.272

产品相关信息

• 纯度: 95%