3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 195423
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C20H21NO3/c1-13-15-9-10-18(22)17(12-21(2)3)19(15)24-20(23)16(13)11-14-7-5-4-6-8-14/h4-10,22H,11-12H2,1-3H3
• InChIKey: JVXCPKHRFJHYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-benzyl-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164251333
• PubChem CID: 6046014

理论计算性质

• Acid pKa: 6.5886397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3531768
• LogD (pH = 7.4): 2.3720841
• Log P: 2.3755496
• 摩尔折射率: 95.4073 cm^3
• 极化性: 36.63073 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 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