2-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 392642
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(nc(c(o1)C)CN1Cc2c(CC1)cccc2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-15-19(14-24-12-11-16-7-4-5-8-17(16)13-24)23-22(27-15)18-9-6-10-20(25-2)21(18)26-3/h4-10H,11-14H2,1-3H3
• InChIKey: FJPSFGUMEKPBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.813766
• LogD (pH = 7.4): 3.3578777
• Log P: 3.6113565
• 摩尔折射率: 115.8878 cm^3
• 极化性: 41.068623 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.44
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3