8-[(2,6-dimethylmorpholin-4-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 205741
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H19NO5/c1-10-6-18(7-11(2)22-10)8-12-3-17(19)23-14-5-16-15(4-13(12)14)20-9-21-16/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: MWCWHPXKIQVACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethylmorpholin-4-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-[(2,6-dimethylmorpholin-4-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 164261651
• PubChem CID: 3841037

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.075036
• LogD (pH = 7.4): 1.7287339
• Log P: 1.7486126
• 摩尔折射率: 83.0111 cm^3
• 极化性: 32.572895 Å^3
• 极化表面积: 57.23 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