6,7-dimethyl-2-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 703671
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2nc3c([nH]2)c(c(cc3)C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C20H26N4O/c1-12(2)18-10-16(23-25-18)17-6-5-9-24(17)11-19-21-15-8-7-13(3)14(4)20(15)22-19/h7-8,10,12,17H,5-6,9,11H2,1-4H3,(H,21,22)
• InChIKey: CSBIRWFZBNTTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-({2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-4,5-dimethyl-3H-1,3-benzodiazole
• 别名: 2-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-6,7-dimethyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.0
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4092867
• LogD (pH = 7.4): 4.1512656
• Log P: 4.176211
• 摩尔折射率: 99.8846 cm^3
• 极化性: 39.207104 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
• Acid pKa: 12.073813
• 质子受体: 3