2,5-dimethyl-1-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 228982
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(c1cc(n2c(cc(c2C)C=O)C)c(N2CCCC2)cc1)N1CCOCC1
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O4S/c1-16-13-18(15-25)17(2)24(16)21-14-19(5-6-20(21)22-7-3-4-8-22)29(26,27)23-9-11-28-12-10-23/h5-6,13-15H,3-4,7-12H2,1-2H3
• InChIKey: NQAYLNCLTVAQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]pyrrole-3-carbaldehyde
• 别名: 2,5-Dimethyl-1-[5-(morpholine-4-sulfonyl)-2-pyrrolidin-1-yl-phenyl]-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD06326993
• PubChem SID: 164284892
• PubChem CID: 2325893

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.637723
• LogD (pH = 7.4): 1.6398726
• Log P: 1.6399
• 摩尔折射率: 125.6892 cm^3
• 极化性: 44.126793 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.924

产品相关信息

• 纯度: 95%