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

• ChemBase编号: 558230
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23F2N3O3/c1-27(10-11-28-9-8-16-4-2-3-5-17(16)14-28)23(29)22-13-19(31-26-22)15-30-18-6-7-20(24)21(25)12-18/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: SZLMXFXWDHAXAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6395437
• LogD (pH = 7.4): 3.2532694
• Log P: 3.576847
• 摩尔折射率: 113.3272 cm^3
• 极化性: 42.01982 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7