5-acetyl-2,4-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 399649
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H23N3O4/c1-9-5-14(25-21-9)6-13-7-24-8-15(13)20-18(23)16-10(2)17(12(4)22)19-11(16)3/h5,13,15,19H,6-8H2,1-4H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: QNRNLBFXTVIUHP-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.507092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5370036
• LogD (pH = 7.4): 0.53697956
• Log P: 0.5370094
• 摩尔折射率: 94.0506 cm^3
• 极化性: 34.72217 Å^3
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 5