5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 313753
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C23H23F2N3O3/c1-27-12-16-7-4-3-6-15(16)10-17(27)13-28(2)23(29)21-11-18(31-26-21)14-30-22-19(24)8-5-9-20(22)25/h3-9,11,17H,10,12-14H2,1-2H3
• InChIKey: IIDMCGSLIMOVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7494165
• LogD (pH = 7.4): 3.3395917
• Log P: 3.636614
• 摩尔折射率: 112.9974 cm^3
• 极化性: 42.095238 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: 3.36
• LOG S: -3.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6