2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 204391
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC)CCC3
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H23NO6/c1-3-5-15(19(23)24)21-17(22)10-26-16-9-8-13-12-6-4-7-14(12)20(25)27-18(13)11(16)2/h8-9,15H,3-7,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: VLYUYUFHKXMBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164260301
• PubChem CID: 3634425

理论计算性质

• Acid pKa: 3.4625766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69583035
• LogD (pH = 7.4): -0.6627758
• Log P: 2.723453
• 摩尔折射率: 96.9979 cm^3
• 极化性: 37.612766 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds