N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 526790
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(cc(o1)CN(C(=O)c1[nH]ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc[nH]1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-19(16(20)14-8-5-9-17-14)11-13-10-15(18-21-13)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3
• InChIKey: ZYKFQQSPYKHRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3132184
• LogD (pH = 7.4): 2.3132186
• Log P: 2.3132188
• 摩尔折射率: 80.2624 cm^3
• 极化性: 31.080696 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.42
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4