4-[(dimethylamino)methyl]-3-hydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 193382
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c12oc(=O)c3c(c2ccc(c1CN(C)C)O)CCCC3
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C16H19NO3/c1-17(2)9-13-14(18)8-7-11-10-5-3-4-6-12(10)16(19)20-15(11)13/h7-8,18H,3-6,9H2,1-2H3
• InChIKey: JCDVHVDEIKFSOG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249292
• PubChem CID: 5397040

理论计算性质

• Acid pKa: 6.5837646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20383587
• LogD (pH = 7.4): 1.2190866
• Log P: 1.2219512
• 摩尔折射率: 78.1111 cm^3
• 极化性: 29.983408 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