(isoquinolin-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

• ChemBase编号: 688637
• 分子式: C23H20F3N3O
• 平均质量: 411.4196096
• 单一同位素质量: 411.15584694
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O/c1-15-21(28-22(30-15)16-6-8-19(9-7-16)23(24,25)26)14-29(2)13-18-5-3-4-17-12-27-11-10-20(17)18/h3-12H,13-14H2,1-2H3
• InChIKey: NXLNRZAEPPKQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: (5-isoquinolinylmethyl)methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2557602
• LogD (pH = 7.4): 4.043035
• Log P: 4.5364633
• 摩尔折射率: 119.9188 cm^3
• 极化性: 42.491486 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.42
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5