N,N-diethyl-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 865748
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nc(on1)CN1CC(CC1)N(CC)CC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC
• InChI: InChI=1S/C23H34N4O/c1-4-27(5-2)20-12-15-26(16-20)17-21-24-22(25-28-21)23(13-6-7-14-23)19-10-8-18(3)9-11-19/h8-11,20H,4-7,12-17H2,1-3H3
• InChIKey: BWUSDHMXOSUEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.275988
• LogD (pH = 7.4): 2.2929945
• Log P: 4.8672233
• 摩尔折射率: 125.9839 cm^3
• 极化性: 44.091343 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4