2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 392866
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H16F2N2O3/c21-16-6-3-7-17(22)19(16)26-12-15-10-18(23-27-15)20(25)24-9-8-13-4-1-2-5-14(13)11-24/h1-7,10H,8-9,11-12H2
• InChIKey: SBFMNIWGCRSQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5582025
• LogD (pH = 7.4): 3.5582025
• Log P: 3.5582025
• 摩尔折射率: 95.3081 cm^3
• 极化性: 35.084682 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.14
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4