1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 350712
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H21ClN4O/c1-20(2)13-7-8-21(10-13)11-16-18-15(19-22-16)9-12-5-3-4-6-14(12)17/h3-6,13H,7-11H2,1-2H3
• InChIKey: FNIQLPJAZQRMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7404774
• LogD (pH = 7.4): 0.68079996
• Log P: 2.7354164
• 摩尔折射率: 89.2806 cm^3
• 极化性: 33.877377 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -0.76
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4