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

• ChemBase编号: 613024
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CCC
• InChI: InChI=1S/C21H28N2O3/c1-3-11-23(12-4-2)21(24)20-14-19(26-22-20)15-25-18-10-9-16-7-5-6-8-17(16)13-18/h9-10,13-14H,3-8,11-12,15H2,1-2H3
• InChIKey: DDXYKSOMRBSJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.719352
• LogD (pH = 7.4): 4.719352
• Log P: 4.719352
• 摩尔折射率: 102.9805 cm^3
• 极化性: 38.79469 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8