2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 345724
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1C(C)C)C1N(C(=O)COCc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O3/c1-12(2)18-22-19(27-23-18)15-8-5-9-24(15)17(25)11-26-10-16-20-13-6-3-4-7-14(13)21-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,20,21)
• InChIKey: XDWVQVNOZFYOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-({2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.186095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3697968
• LogD (pH = 7.4): 2.4405885
• Log P: 2.441638
• 摩尔折射率: 99.2306 cm^3
• 极化性: 38.864307 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6