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

• ChemBase编号: 327967
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C20H27N5O/c1-13(2)6-9-18-23-19(26-24-18)12-25-10-4-5-17(25)20-21-15-8-7-14(3)11-16(15)22-20/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: DMVKXWWGOSKVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9876273
• LogD (pH = 7.4): 4.458879
• Log P: 4.4696856
• 摩尔折射率: 102.7233 cm^3
• 极化性: 40.2425 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5