ethyl 2-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}-1,3-oxazole-4-carboxylate

• ChemBase编号: 341790
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(coc1N(CC1N(Cc2c(C1)cccc2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-23-17(22)16-12-24-18(19-16)21(3)11-15-9-13-7-5-6-8-14(13)10-20(15)2/h5-8,12,15H,4,9-11H2,1-3H3
• InChIKey: PGLIQRIRPZHVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67358166
• LogD (pH = 7.4): 2.4476361
• Log P: 3.0963395
• 摩尔折射率: 92.6827 cm^3
• 极化性: 35.088257 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: 2.36
• LOG S: -2.61
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6