N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 679148
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O6/c1-3-24-17-11-23-10-16(17)19-18(21)15-8-14(26-20-15)9-25-13-6-4-5-12(7-13)22-2/h4-8,16-17H,3,9-11H2,1-2H3,(H,19,21)/t16-,17-/m0/s1
• InChIKey: OMRQHYUUUUMREX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-[(3-methoxyphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.244353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3379557
• LogD (pH = 7.4): 1.3379502
• Log P: 1.3379557
• 摩尔折射率: 92.7266 cm^3
• 极化性: 35.593468 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.19
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 8