5-[(1-methyl-1H-pyrrol-3-yl)methyl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase编号: 698821
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1c(onc1CCCN1CCCC1)Cc1cn(cc1)C
• Canonical SMILES: Cn1ccc(c1)Cc1onc(n1)CCCN1CCCC1
• InChI: InChI=1S/C15H22N4O/c1-18-10-6-13(12-18)11-15-16-14(17-20-15)5-4-9-19-7-2-3-8-19/h6,10,12H,2-5,7-9,11H2,1H3
• InChIKey: MKHFDWSGUAMSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-methyl-1H-pyrrol-3-yl)methyl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(1-methylpyrrol-3-yl)methyl]-3-[3-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 5-[(1-methyl-1H-pyrrol-3-yl)methyl]-3-[3-(1-pyrrolidinyl)propyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8524809
• LogD (pH = 7.4): 0.85988426
• Log P: 2.3097622
• 摩尔折射率: 80.541 cm^3
• 极化性: 29.86967 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.52
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6