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

• ChemBase编号: 448916
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C15H22N2O4/c1-5-17(11-6-21-7-12(11)19)15(20)13-8(2)14(10(4)18)16-9(13)3/h11-12,16,19H,5-7H2,1-4H3/t11-,12-/m0/s1
• InChIKey: YXNMJKANZOQIFD-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.109493196
• LogD (pH = 7.4): 0.10948978
• Log P: 0.10949334
• 摩尔折射率: 79.6156 cm^3
• 极化性: 29.83445 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.13
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4