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

• ChemBase编号: 468491
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)NCC2Cc3c(OCC2)cccc3)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11-16(12(2)22-19-11)17(20)18-10-13-7-8-21-15-6-4-3-5-14(15)9-13/h3-6,13H,7-10H2,1-2H3,(H,18,20)
• InChIKey: WMKTXPVOGPNEAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.340487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9345013
• LogD (pH = 7.4): 1.9345102
• Log P: 1.9345107
• 摩尔折射率: 84.3881 cm^3
• 极化性: 31.441772 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.64
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3