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

• ChemBase编号: 713839
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O4/c1-10-6-14(24-19-10)7-13-8-22-9-16(13)18-17(21)5-4-15-11(2)20-23-12(15)3/h6,13,16H,4-5,7-9H2,1-3H3,(H,18,21)/t13-,16+/m1/s1
• InChIKey: BAGSKBMKMLVOSS-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.543274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38664562
• LogD (pH = 7.4): 0.38670412
• Log P: 0.3867049
• 摩尔折射率: 88.6562 cm^3
• 极化性: 33.16726 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.99
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6