2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 597057
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C23H24FN3O3/c1-26-12-17-8-4-3-7-16(17)11-18(26)13-27(2)23(28)20-14-30-22(25-20)15-29-21-10-6-5-9-19(21)24/h3-10,14,18H,11-13,15H2,1-2H3
• InChIKey: WUAAVAJEXSWUON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3586159
• LogD (pH = 7.4): 2.9382522
• Log P: 3.2244234
• 摩尔折射率: 111.4979 cm^3
• 极化性: 42.37144 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.45
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6