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

• ChemBase编号: 838256
• 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)N(CCOC)CC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CC
• InChI: InChI=1S/C20H26N2O4/c1-3-22(10-11-24-2)20(23)19-13-18(26-21-19)14-25-17-9-8-15-6-4-5-7-16(15)12-17/h8-9,12-13H,3-7,10-11,14H2,1-2H3
• InChIKey: WUHGANUREFFUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2705235
• LogD (pH = 7.4): 3.2705235
• Log P: 3.2705235
• 摩尔折射率: 100.2274 cm^3
• 极化性: 37.666656 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8