ethyl 2,4-dimethyl-5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}-1H-pyrrole-3-carboxylate

• ChemBase编号: 659495
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O4/c1-5-27-20(26)16-12(2)17(21-13(16)3)19(25)24(4)11-15-22-18(23-28-15)14-9-7-6-8-10-14/h6-10,21H,5,11H2,1-4H3
• InChIKey: QFZHARNCOZYVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.087649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2511623
• LogD (pH = 7.4): 3.2510867
• Log P: 3.2511632
• 摩尔折射率: 116.4977 cm^3
• 极化性: 39.36513 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7