N-(2-hydroxyethyl)-N-(propan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 403999
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N(C(C)C)CCO)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-14(2)22(9-10-23)20(24)19-12-18(26-21-19)13-25-17-8-7-15-5-3-4-6-16(15)11-17/h7-8,11-12,14,23H,3-6,9-10,13H2,1-2H3
• InChIKey: OOQKUEKNGZJOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(propan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.043972
• LogD (pH = 7.4): 3.043972
• Log P: 3.043972
• 摩尔折射率: 99.895 cm^3
• 极化性: 37.595818 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7