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

• ChemBase编号: 653951
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2cc(c(cc2)OC)OC)COC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H24N2O5/c1-12-6-15(26-21-12)9-14-10-25-11-16(14)20-19(22)8-13-4-5-17(23-2)18(7-13)24-3/h4-7,14,16H,8-11H2,1-3H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: FMQMEQVUCAMXEB-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.69137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9313115
• LogD (pH = 7.4): 0.93131673
• Log P: 0.9313168
• 摩尔折射率: 95.7984 cm^3
• 极化性: 36.81403 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: 0.48
• LOG S: -2.24
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7