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

• ChemBase编号: 828455
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C20H16F2N2O3/c21-15-6-3-7-17(19(15)22)26-12-18-23-16(11-27-18)20(25)24-9-8-13-4-1-2-5-14(13)10-24/h1-7,11H,8-10,12H2
• InChIKey: BAISVZURWIBJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}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): 3.2887137
• LogD (pH = 7.4): 3.2887137
• Log P: 3.2887137
• 摩尔折射率: 94.025 cm^3
• 极化性: 35.078125 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: 3.05
• LOG S: -4.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4