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

• ChemBase编号: 523963
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c(noc1CN(CC1CN(CC(C)C)CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C19H27ClN4O/c1-14(2)10-24-8-7-15(12-24)11-23(3)13-18-21-19(22-25-18)16-5-4-6-17(20)9-16/h4-6,9,14-15H,7-8,10-13H2,1-3H3
• InChIKey: HATFSVYQYLSAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34505484
• LogD (pH = 7.4): 1.2210606
• Log P: 4.1229506
• 摩尔折射率: 114.0732 cm^3
• 极化性: 40.158012 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: 3.72
• LOG S: -2.66
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6