6-methyl-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 323800
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-14-9-10-16-17(12-14)23-21(22-16)18-8-5-11-26(18)13-19-24-20(25-27-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)
• InChIKey: HSWKMLIUFKCHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.613655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7225938
• LogD (pH = 7.4): 4.4886765
• Log P: 4.515646
• 摩尔折射率: 115.1325 cm^3
• 极化性: 41.415466 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4