N-[(1S)-2-hydroxy-1-phenylethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 718679
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O3/c26-15-21(17-7-2-1-3-8-17)23-22(27)20-12-19(28-24-20)14-25-11-10-16-6-4-5-9-18(16)13-25/h1-9,12,21,26H,10-11,13-15H2,(H,23,27)/t21-/m1/s1
• InChIKey: PZFNKYQAGAQKLM-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.286792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2359923
• LogD (pH = 7.4): 2.4280787
• Log P: 2.5178556
• 摩尔折射率: 108.0206 cm^3
• 极化性: 40.721687 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6