4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 183720
• 分子式: C22H21NO6S
• 平均质量: 427.47024
• 单一同位素质量: 427.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H21NO6S/c1-14-5-8-16(9-6-14)30(26,27)23-12-11-21(24)28-15-7-10-18-17-3-2-4-19(17)22(25)29-20(18)13-15/h5-10,13,23H,2-4,11-12H2,1H3
• InChIKey: WUNTXRZTTOWDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164239630
• PubChem CID: 980780

理论计算性质

• Acid pKa: 10.402398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3211195
• LogD (pH = 7.4): 3.320742
• Log P: 3.3211243
• 摩尔折射率: 110.413 cm^3
• 极化性: 43.43439 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds