2-methyl-3-[3-(morpholine-4-sulfonyl)benzoyl]indolizine-1-carbaldehyde

• ChemBase编号: 232943
• 分子式: C21H20N2O5S
• 平均质量: 412.4589
• 单一同位素质量: 412.10929275
• SMILES: n12c(c(c(c1cccc2)C=O)C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=Cc1c2ccccn2c(c1C)C(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C21H20N2O5S/c1-15-18(14-24)19-7-2-3-8-23(19)20(15)21(25)16-5-4-6-17(13-16)29(26,27)22-9-11-28-12-10-22/h2-8,13-14H,9-12H2,1H3
• InChIKey: UGMQWCFCFNUJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(morpholine-4-sulfonyl)benzoyl]indolizine-1-carbaldehyde
• IUPAC传统名: 2-methyl-3-[3-(morpholine-4-sulfonyl)benzoyl]indolizine-1-carbaldehyde
• 别名: 2-methyl-3-[3-(morpholin-4-ylsulfonyl)benzoyl]indolizine-1-carbaldehyde

登记号

• MDL号: MFCD06660682
• PubChem SID: 164288853
• PubChem CID: 3856991

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.04992
• LogD (pH = 7.4): 2.04992
• Log P: 2.04992
• 摩尔折射率: 111.2447 cm^3
• 极化性: 42.78788 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%