{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine

• ChemBase编号: 669573
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: n1c(noc1CN(Cc1ccc(F)cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)F)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16FN3O3/c1-22(9-12-2-5-14(19)6-3-12)10-17-20-18(21-25-17)13-4-7-15-16(8-13)24-11-23-15/h2-8H,9-11H2,1H3
• InChIKey: LQWLXLPUHOICQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5337274
• LogD (pH = 7.4): 3.719243
• Log P: 3.8072531
• 摩尔折射率: 100.5508 cm^3
• 极化性: 34.502464 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.94
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5