2-(dimethylamino)-2-(3-fluorophenyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 607976
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C18H19FN4O2/c1-23(2)16(12-4-3-5-13(19)9-12)17(24)20-10-11-6-7-14-15(8-11)22-18(25)21-14/h3-9,16H,10H2,1-2H3,(H,20,24)(H2,21,22,25)
• InChIKey: RJJMLQWIPFTDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.693113
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6424423
• LogD (pH = 7.4): 1.9401774
• Log P: 2.0606542
• 摩尔折射率: 95.9153 cm^3
• 极化性: 34.970333 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5