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

• ChemBase编号: 543509
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H24N4O4/c1-7-24-17(23)13-10(4)14(18-11(13)5)16(22)21(6)8-12-19-15(9(2)3)25-20-12/h9,18H,7-8H2,1-6H3
• InChIKey: LEQQMIAHOAQWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.088338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5934541
• LogD (pH = 7.4): 2.5933788
• Log P: 2.593455
• 摩尔折射率: 94.9124 cm^3
• 极化性: 34.59777 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: 1.29
• LOG S: -2.84
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7