N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 625043
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C16H15FN4O2/c1-20-7-3-4-13(20)15(22)16(23)21(2)9-14-18-11-6-5-10(17)8-12(11)19-14/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: ZDSOUERVAGSQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.068953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4313533
• LogD (pH = 7.4): 1.5786963
• Log P: 1.581058
• 摩尔折射率: 82.4708 cm^3
• 极化性: 32.007515 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.18
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4