N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 790455
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCc1nnc(o1)Cc1cc(ccc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C22H22FN5O2/c1-14-4-3-5-15(10-14)11-21-27-26-20(30-21)8-9-22(29)28(2)13-19-24-17-7-6-16(23)12-18(17)25-19/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,24,25)
• InChIKey: KXWGYVFZLQKJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.069269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0906575
• LogD (pH = 7.4): 2.238085
• Log P: 2.2404482
• 摩尔折射率: 111.2035 cm^3
• 极化性: 42.541294 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.76
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7