ethyl 2,4-dimethyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 377829
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O4/c1-5-25-20(24)17-13(3)18(21-14(17)4)19(23)22-10-16(11-22)26-15-8-6-7-12(2)9-15/h6-9,16,21H,5,10-11H2,1-4H3
• InChIKey: LNJVGMSXMIESGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.087427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.390103
• LogD (pH = 7.4): 3.3900259
• Log P: 3.3901043
• 摩尔折射率: 99.8255 cm^3
• 极化性: 37.51955 Å^3
• 极化表面积: 71.63 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6