9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase编号: 183455
• 分子式: C16H13NO4S
• 平均质量: 315.34372
• 单一同位素质量: 315.0565289
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCO1)cc2)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1c(C)oc2c(c1=O)ccc1c2OCCO1
• InChI: InChI=1S/C16H13NO4S/c1-8-13(11-7-22-9(2)17-11)14(18)10-3-4-12-16(15(10)21-8)20-6-5-19-12/h3-4,7H,5-6H2,1-2H3
• InChIKey: OQPPKNXLWZLHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC传统名: 9-methyl-8-(2-methyl-1,3-thiazol-4-yl)-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

登记号

• PubChem SID: 164239365
• PubChem CID: 928348

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2204788
• LogD (pH = 7.4): 2.2204814
• Log P: 2.2204814
• 摩尔折射率: 81.7938 cm^3
• 极化性: 31.02053 Å^3
• 极化表面积: 57.65 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: Derivatives & analogs of Natural Compounds