3-[(2-fluorophenyl)formamido]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 768750
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-12-7-8-16-17(11-12)25-19(24-16)13(2)23-18(26)9-10-22-20(27)14-5-3-4-6-15(14)21/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: XQBHCKSCNSTKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 2-fluoro-N-(3-{[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.607849
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2436898
• LogD (pH = 7.4): 2.4838212
• Log P: 2.488077
• 摩尔折射率: 100.1376 cm^3
• 极化性: 38.90418 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6