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

• ChemBase编号: 408794
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H23N3O4/c1-2-16-10-18(27-23-16)12-22-21(25)20-11-19(28-24-20)13-26-17-8-7-14-5-3-4-6-15(14)9-17/h7-11H,2-6,12-13H2,1H3,(H,22,25)
• InChIKey: NLZGZWXESZPOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.5779407
• 摩尔折射率: 104.6891 cm^3
• 极化性: 38.81216 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.888897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5779374
• LogD (pH = 7.4): 3.5779283

Provided by Chembridge

• Log P: 3.65
• LOG S: -6.07
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1