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

• ChemBase编号: 834380
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2oc(nn2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)18-22-21-16(24-18)10-23-8-4-5-15(23)17-19-13-7-6-12(3)9-14(13)20-17/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,19,20)
• InChIKey: IZKSVAPUEHDWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-pyrrolidinyl}-6-methyl-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): 2.070842
• LogD (pH = 7.4): 2.5401554
• Log P: 2.5509086
• 摩尔折射率: 93.673 cm^3
• 极化性: 36.55558 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: 2.93
• LOG S: -3.07
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4