N-(3-hydroxy-2,2-dimethylpropyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 370541
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(C)C
• InChI: InChI=1S/C20H26N2O4/c1-20(2,13-23)12-21-19(24)18-10-17(26-22-18)11-25-16-8-7-14-5-3-4-6-15(14)9-16/h7-10,23H,3-6,11-13H2,1-2H3,(H,21,24)
• InChIKey: VDWCCXBCZXYTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.172544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.078548
• LogD (pH = 7.4): 3.0785415
• Log P: 3.078548
• 摩尔折射率: 99.4556 cm^3
• 极化性: 37.59588 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.91
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7