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

• ChemBase编号: 368962
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)c(c([nH]c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(C(C)C)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H24N4O4/c1-7-24-17(23)15-10(4)14(11(5)18-15)16(22)21(9(2)3)8-13-19-12(6)25-20-13/h9,18H,7-8H2,1-6H3
• InChIKey: XAMRHRZBNKKXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.159961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1681013
• LogD (pH = 7.4): 2.1680374
• Log P: 2.1681023
• 摩尔折射率: 94.8784 cm^3
• 极化性: 34.59796 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: 1.95
• LOG S: -3.48
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 4