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

• ChemBase编号: 850213
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: n1c(noc1CN(Cc1[nH]c2c(c1)cc(cc2)F)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17FN4O3/c1-25(9-15-7-13-6-14(21)3-4-16(13)22-15)10-19-23-20(24-28-19)12-2-5-17-18(8-12)27-11-26-17/h2-8,22H,9-11H2,1H3
• InChIKey: TXOMCCYOVCPUOU-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}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5501375
• LogD (pH = 7.4): 3.718184
• Log P: 3.8020794
• 摩尔折射率: 111.5148 cm^3
• 极化性: 39.67717 Å^3
• 极化表面积: 76.41 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: 1
• Log P: 3.15
• LOG S: -3.51
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5