2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 824137
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-24(2)18(12-5-4-6-13(20)9-12)19(25)21-11-17-22-15-8-7-14(26-3)10-16(15)23-17/h4-10,18H,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: KIBHLKUISZMGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.367642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4562523
• LogD (pH = 7.4): 1.966146
• Log P: 2.090244
• 摩尔折射率: 96.6792 cm^3
• 极化性: 38.339405 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6