N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 345506
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c([nH]c2c1cc(C(=O)NCC(c1c(F)cccc1)N1CCCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H23FN4O/c1-14-24-18-9-8-15(12-19(18)25-14)21(27)23-13-20(26-10-4-5-11-26)16-6-2-3-7-17(16)22/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: SLFNSJGGZFRDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61195874
• LogD (pH = 7.4): 2.4784806
• Log P: 2.8082693
• 摩尔折射率: 103.4436 cm^3
• 极化性: 40.326256 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: 1.92
• LOG S: -3.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5