N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 220439
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H19NO6/c1-12-15-4-3-14(23)11-18(15)28-21(25)16(12)5-7-20(24)22-13-2-6-17-19(10-13)27-9-8-26-17/h2-4,6,10-11,23H,5,7-9H2,1H3,(H,22,24)
• InChIKey: XNJXRTIBMNKAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164276349
• PubChem CID: 6237340

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6887896
• LogD (pH = 7.4): 2.539701
• Log P: 2.6910694
• 摩尔折射率: 102.2707 cm^3
• 极化性: 38.803837 Å^3
• 极化表面积: 94.09 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