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

• ChemBase编号: 844907
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H21FN4O/c1-12-7-8-15-16(9-12)23-17(22-15)11-21-19(25)18(24(2)3)13-5-4-6-14(20)10-13/h4-10,18H,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: UNDQETACOQVAMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0687046
• LogD (pH = 7.4): 2.6358979
• Log P: 2.7613368
• 摩尔折射率: 95.2572 cm^3
• 极化性: 37.584763 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.26
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5