3-hydroxy-4-(pyrrolidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 193185
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCC1)O)CCCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H21NO3/c20-16-8-7-13-12-5-1-2-6-14(12)18(21)22-17(13)15(16)11-19-9-3-4-10-19/h7-8,20H,1-6,9-11H2
• InChIKey: HBXCIPLEXAZABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-(pyrrolidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-hydroxy-4-(pyrrolidin-1-ylmethyl)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164249095
• PubChem CID: 5397041

理论计算性质

• Acid pKa: 6.5885806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51942176
• LogD (pH = 7.4): 1.5414201
• Log P: 1.5751052
• 摩尔折射率: 85.6521 cm^3
• 极化性: 32.93795 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds