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

• ChemBase编号: 692233
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1onc(n1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN3O/c1-3-15-8-10-16(11-9-15)13-24(2)14-20-22-19(23-25-20)12-17-6-4-5-7-18(17)21/h4-11H,3,12-14H2,1-2H3
• InChIKey: SSVPOMJQWUROKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3276515
• LogD (pH = 7.4): 5.3619328
• Log P: 5.4201956
• 摩尔折射率: 102.9497 cm^3
• 极化性: 38.898483 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.98
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6