ethyl 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 429573
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-2-25-19(24)18-14-26-20(21-18)22-11-8-17(9-12-22)23-10-7-15-5-3-4-6-16(15)13-23/h3-6,14,17H,2,7-13H2,1H3
• InChIKey: YZEWKXCDIGCDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-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): 0.24875127
• LogD (pH = 7.4): 1.9657245
• Log P: 3.044734
• 摩尔折射率: 100.4445 cm^3
• 极化性: 38.041344 Å^3
• 极化表面积: 58.81 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: 2.57
• LOG S: -2.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5