methyl[(3-methyl-1H-indol-2-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 861996
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O/c1-14-17-8-3-4-9-18(17)26-19(14)12-29(2)13-21-27-20(28-30-21)11-15-6-5-7-16(10-15)22(23,24)25/h3-10,26H,11-13H2,1-2H3
• InChIKey: ZVHZKCYJIPOBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-indol-2-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1H-indol-2-yl)methyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1H-indol-2-yl)-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.766619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4194894
• LogD (pH = 7.4): 5.2734346
• Log P: 5.3089185
• 摩尔折射率: 110.4816 cm^3
• 极化性: 41.33836 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 4.25
• LOG S: -5.84
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6