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

• ChemBase编号: 554830
• 分子式: C22H19F4N3O
• 平均质量: 417.3993728
• 单一同位素质量: 417.14642512
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1cc2c([nH]1)ccc(c2)F)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H19F4N3O/c1-13-20(28-21(30-13)14-3-5-16(6-4-14)22(24,25)26)12-29(2)11-18-10-15-9-17(23)7-8-19(15)27-18/h3-10,27H,11-12H2,1-2H3
• InChIKey: QPIRNAPIMXAKGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7334175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3274937
• LogD (pH = 7.4): 4.7520766
• Log P: 4.926124
• 摩尔折射率: 116.8059 cm^3
• 极化性: 40.804646 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.41
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5