4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 204704
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C17H21NO4/c1-10-4-16-14(6-15(10)19)13(5-17(20)22-16)9-18-7-11(2)21-12(3)8-18/h4-6,11-12,19H,7-9H2,1-3H3
• InChIKey: WFYOGACWNAFSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164260614
• PubChem CID: 3735158

理论计算性质

• Acid pKa: 9.711291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4903848
• LogD (pH = 7.4): 2.3014555
• Log P: 2.3352354
• 摩尔折射率: 84.2663 cm^3
• 极化性: 32.45264 Å^3
• 极化表面积: 59.0 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