5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 503973
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NC[C@@H]1CCCO1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-5-6-13(2)17(8-12)23-11-15-9-16(20-24-15)18(21)19-10-14-4-3-7-22-14/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: HIZJFJSILPRDBY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.149669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7301927
• LogD (pH = 7.4): 2.7301857
• Log P: 2.7301927
• 摩尔折射率: 90.3935 cm^3
• 极化性: 34.000324 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.65
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6