5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole

• ChemBase编号: 660429
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(on1)CN1CC(CC1)COC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-16-5-7-18(8-6-16)21(10-3-4-11-21)20-22-19(26-23-20)14-24-12-9-17(13-24)15-25-2/h5-8,17H,3-4,9-15H2,1-2H3
• InChIKey: FNZNYLPCFULEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3664296
• LogD (pH = 7.4): 3.9170666
• Log P: 4.17414
• 摩尔折射率: 114.4947 cm^3
• 极化性: 39.566402 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5