5-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 657915
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(ncoc1CC)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1ocnc1C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-14-16(19-11-22-14)17(20)18-10-12-7-8-21-15-6-4-3-5-13(15)9-12/h3-6,11-12H,2,7-10H2,1H3,(H,18,20)
• InChIKey: YTUXUMAWMYDUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2888591
• LogD (pH = 7.4): 2.2888591
• Log P: 2.2888594
• 摩尔折射率: 83.216 cm^3
• 极化性: 31.519814 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.54
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4