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

• ChemBase编号: 684157
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(on2)CC)CCC1
• Canonical SMILES: CCc1onc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H21N5O/c1-3-16-20-15(21-23-16)10-22-8-4-5-14(22)17-18-12-7-6-11(2)9-13(12)19-17/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,18,19)
• InChIKey: QZWIKGISHGIUMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.61366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0751843
• LogD (pH = 7.4): 3.3171105
• Log P: 3.3212762
• 摩尔折射率: 88.9727 cm^3
• 极化性: 34.7131 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: 2.58
• LOG S: -2.67
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4