3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-2-methyl-6-propyl-4H-chromene-4-thione

• ChemBase编号: 182734
• 分子式: C22H22O4S
• 平均质量: 382.47268
• 单一同位素质量: 382.12388018
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=S)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22O4S/c1-4-5-14-10-16-19(12-18(14)23-3)26-13(2)21(22(16)27)15-6-7-17-20(11-15)25-9-8-24-17/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: IXVNCDCOMZPCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-2-methyl-6-propyl-4H-chromene-4-thione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methoxy-2-methyl-6-propylchromene-4-thione

登记号

• PubChem SID: 164238644
• PubChem CID: 984140

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1875305
• LogD (pH = 7.4): 5.1875305
• Log P: 5.1875305
• 摩尔折射率: 111.214 cm^3
• 极化性: 42.76078 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds