N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 455976
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H18FN3O/c1-12-3-5-13(6-4-12)9-18(23)22(2)11-17-20-15-8-7-14(19)10-16(15)21-17/h3-8,10H,9,11H2,1-2H3,(H,20,21)
• InChIKey: COKZFJSHDFYDCU-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-(4-methylphenyl)acetamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.069265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8416352
• LogD (pH = 7.4): 2.9890616
• Log P: 2.9914248
• 摩尔折射率: 87.0889 cm^3
• 极化性: 34.221634 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4