2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 213078
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C18H19NO5/c1-10-9-23-15-8-16-13(6-12(10)15)11(2)14(18(22)24-16)7-17(21)19-4-3-5-20/h6,8-9,20H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: FZFPPTRAHZOBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164268988
• PubChem CID: 4966538

理论计算性质

• Acid pKa: 14.6799135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0617676
• LogD (pH = 7.4): 1.0617676
• Log P: 1.0617676
• 摩尔折射率: 88.213 cm^3
• 极化性: 34.72202 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 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