5-acetyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 835289
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-5-11-25(21(27)18-13(2)19(15(4)26)22-14(18)3)12-17-23-20(24-28-17)16-9-7-6-8-10-16/h5-10,22H,1,11-12H2,2-4H3
• InChIKey: AIWSDTXEMDOHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-allyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4461355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0481694
• LogD (pH = 7.4): 3.048166
• Log P: 3.0481694
• 摩尔折射率: 119.2893 cm^3
• 极化性: 40.25032 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7