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

• ChemBase编号: 551974
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2onc(c2)CC)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H22N4O/c1-3-13-10-14(23-21-13)11-22-8-4-5-17(22)18-19-15-7-6-12(2)9-16(15)20-18/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,19,20)
• InChIKey: YQKBBRGMDXQLGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.009995
• LogD (pH = 7.4): 3.167011
• Log P: 3.2461681
• 摩尔折射率: 90.3162 cm^3
• 极化性: 35.5956 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.55
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4