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

• ChemBase编号: 331772
• 分子式: C18H18ClN3O
• 平均质量: 327.80802
• 单一同位素质量: 327.11383989
• SMILES: n1c(noc1CN(CCc1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCc1ccccc1
• InChI: InChI=1S/C18H18ClN3O/c1-22(11-10-14-6-3-2-4-7-14)13-17-20-18(21-23-17)15-8-5-9-16(19)12-15/h2-9,12H,10-11,13H2,1H3
• InChIKey: OGNXFIRJRCPZMH-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)(2-phenylethyl)amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: N-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.580915
• LogD (pH = 7.4): 4.3046913
• Log P: 4.8116713
• 摩尔折射率: 104.1273 cm^3
• 极化性: 35.987392 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.76
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6