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

• ChemBase编号: 469767
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(c([nH]c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-6-26-19(25)15-11(4)14(12(5)20-15)18(24)23-9-7-8-13(23)17-21-16(10(2)3)22-27-17/h10,13,20H,6-9H2,1-5H3
• InChIKey: WEHFUXLDRYZHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.15804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1432395
• LogD (pH = 7.4): 3.1431751
• Log P: 3.1432405
• 摩尔折射率: 102.1987 cm^3
• 极化性: 37.541653 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 6