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

• ChemBase编号: 617043
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2cc(OC)ccc2)COC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O4/c1-12-6-16(24-20-12)9-14-10-23-11-17(14)19-18(21)8-13-4-3-5-15(7-13)22-2/h3-7,14,17H,8-11H2,1-2H3,(H,19,21)/t14-,17+/m1/s1
• InChIKey: CWOGUEHALAFJOH-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.790731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0889827
• LogD (pH = 7.4): 1.088988
• Log P: 1.0889881
• 摩尔折射率: 89.3352 cm^3
• 极化性: 34.272552 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: 0.66
• LOG S: -2.17
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6