2-(2-methoxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 826745
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(OC)cccc2)COC1
• Canonical SMILES: COc1ccccc1OCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O5/c1-12-7-14(25-20-12)8-13-9-23-10-15(13)19-18(21)11-24-17-6-4-3-5-16(17)22-2/h3-7,13,15H,8-11H2,1-2H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: UNGWPFYZRMTYSV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(2-methoxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(2-methoxyphenoxy)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.778608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7715465
• LogD (pH = 7.4): 0.7715502
• Log P: 0.77155185
• 摩尔折射率: 90.5754 cm^3
• 极化性: 34.985394 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.62
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7