2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 367290
• 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(Cc2c(onc2C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O/c1-11-6-7-15-16(9-11)20-18(19-15)17-5-4-8-22(17)10-14-12(2)21-23-13(14)3/h6-7,9,17H,4-5,8,10H2,1-3H3,(H,19,20)
• InChIKey: CPPZOHQPNCBKBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2221236
• LogD (pH = 7.4): 2.6478229
• Log P: 2.8251925
• 摩尔折射率: 90.9615 cm^3
• 极化性: 35.516315 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.64
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3