3-[1-(4-methylphenyl)cyclopentyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 606344
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nc(on1)CN1CCCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-15-6-8-16(9-7-15)19(10-2-3-11-19)18-20-17(23-21-18)14-22-12-4-5-13-22/h6-9H,2-5,10-14H2,1H3
• InChIKey: MHXAYWVECCYVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methylphenyl)cyclopentyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[1-(4-methylphenyl)cyclopentyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-[1-(4-methylphenyl)cyclopentyl]-5-(1-pyrrolidinylmethyl)-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): 3.0637534
• LogD (pH = 7.4): 4.4338956
• Log P: 4.5816207
• 摩尔折射率: 103.442 cm^3
• 极化性: 35.192127 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.37
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4