N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 558561
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C19H24N2O4/c1-21(10-7-15-8-11-23-12-9-15)19(22)17-13-25-18(20-17)14-24-16-5-3-2-4-6-16/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: BKRNXEQQBWKYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-(phenoxymethyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.02735
• LogD (pH = 7.4): 2.02735
• Log P: 2.02735
• 摩尔折射率: 93.6415 cm^3
• 极化性: 35.979755 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.63
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7