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

• ChemBase编号: 213338
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H21NO5/c1-11-10-24-16-9-17-15(8-14(11)16)12(2)13(19(23)25-17)4-5-18(22)20-6-3-7-21/h8-10,21H,3-7H2,1-2H3,(H,20,22)
• InChIKey: NAGACZQODXYTEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269248
• PubChem CID: 4967067

理论计算性质

• Acid pKa: 15.030461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5063353
• LogD (pH = 7.4): 1.5063362
• Log P: 1.5063362
• 摩尔折射率: 92.814 cm^3
• 极化性: 36.5604 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 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