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

• ChemBase编号: 517064
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H22N2O3/c1-3-16-20-12(2)17(23-16)18(21)19-11-13-8-9-22-15-7-5-4-6-14(15)10-13/h4-7,13H,3,8-11H2,1-2H3,(H,19,21)
• InChIKey: REPWQINYIXPLKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0558963
• LogD (pH = 7.4): 2.055897
• Log P: 2.055897
• 摩尔折射率: 87.4509 cm^3
• 极化性: 33.281086 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: 2.2
• LOG S: -3.37
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4