N-[(2-fluorophenyl)methyl]-2-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}acetamide

• ChemBase编号: 741645
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(nc2c(n1C)cccc2)CN(CC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: O=C(CN(Cc1nc2c(n1C)cccc2)C)NCc1ccccc1F
• InChI: InChI=1S/C19H21FN4O/c1-23(12-18-22-16-9-5-6-10-17(16)24(18)2)13-19(25)21-11-14-7-3-4-8-15(14)20/h3-10H,11-13H2,1-2H3,(H,21,25)
• InChIKey: GMFCANJUUOJQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.736636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7235355
• LogD (pH = 7.4): 2.2466643
• Log P: 2.2596352
• 摩尔折射率: 95.3674 cm^3
• 极化性: 37.58507 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6