{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 415465
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: n1c(noc1CN(Cc1n(ccn1)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H18ClN5O/c1-3-22-8-7-18-14(22)10-21(2)11-15-19-16(20-23-15)12-5-4-6-13(17)9-12/h4-9H,3,10-11H2,1-2H3
• InChIKey: HGSYLZBSKXKEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5138764
• LogD (pH = 7.4): 3.1132946
• Log P: 3.1332023
• 摩尔折射率: 101.2994 cm^3
• 极化性: 34.64824 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5