7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 193466
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCC1)O)CCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H19NO3/c19-15-7-6-12-11-4-3-5-13(11)17(20)21-16(12)14(15)10-18-8-1-2-9-18/h6-7,19H,1-5,8-10H2
• InChIKey: XCHZXOAINJSZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164249376
• PubChem CID: 5397111

理论计算性质

• 摩尔折射率: 81.0511 cm^3
• 极化性: 31.096945 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 6.5885334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.074892566
• LogD (pH = 7.4): 1.0968573
• Log P: 1.1305376

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds