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

• ChemBase编号: 653011
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C22H23FN4O3/c1-27(12-17-11-15-10-16(23)5-6-18(15)24-17)13-22-25-21(26-30-22)9-14-4-7-19(28-2)20(8-14)29-3/h4-8,10-11,24H,9,12-13H2,1-3H3
• InChIKey: ZXBYNQXPJJVOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-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): 2.9037125
• LogD (pH = 7.4): 3.6587834
• Log P: 3.6855903
• 摩尔折射率: 112.6095 cm^3
• 极化性: 43.325424 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.01
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 6