2-(5-fluoro-2-methylphenyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 404983
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18FN3O/c1-11-6-7-14(19)8-13(11)9-17(23)20-10-16-21-15-5-3-4-12(2)18(15)22-16/h3-8H,9-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: NTABHSCDUSGXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.948409
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0497947
• LogD (pH = 7.4): 3.277224
• Log P: 3.2811701
• 摩尔折射率: 87.2334 cm^3
• 极化性: 34.142555 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.99
• LOG S: -4.02
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4