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

• ChemBase编号: 196657
• 分子式: C23H23NO6S
• 平均质量: 441.49682
• 单一同位素质量: 441.12460846
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H23NO6S/c1-13-7-9-16(10-8-13)31(27,28)24-15(3)22(25)29-20-12-11-18-17-5-4-6-19(17)23(26)30-21(18)14(20)2/h7-12,15,24H,4-6H2,1-3H3/t15-/m0/s1
• InChIKey: IQQYMYHUQHLIDK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164252567
• PubChem CID: 1749342

理论计算性质

• Acid pKa: 10.362447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1662917
• LogD (pH = 7.4): 4.165878
• Log P: 4.166297
• 摩尔折射率: 115.2487 cm^3
• 极化性: 45.195946 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds