9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

• ChemBase编号: 182759
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCCO1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCCCOc3ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)25-10-9-24-15)19(22)14-4-6-16-21(20(14)27-12)26-8-2-7-23-16/h3-6,11H,2,7-10H2,1H3
• InChIKey: IHISQUZYDQEYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one
• IUPAC传统名: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-2H,3H,4H-[1,4]dioxepino[2,3-h]chromen-8-one

登记号

• PubChem SID: 164238669
• PubChem CID: 1753920

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.625866
• LogD (pH = 7.4): 2.625866
• Log P: 2.625866
• 摩尔折射率: 98.3395 cm^3
• 极化性: 37.592884 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds