3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 223596
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO4S/c1-11-10-23-16-9-17-14(7-13(11)16)12(2)15(19(22)24-17)8-18(21)20-3-5-25-6-4-20/h7,9-10H,3-6,8H2,1-2H3
• InChIKey: KXQLTAXGUVTACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3,5-dimethyl-6-[2-oxo-2-(thiomorpholin-4-yl)ethyl]furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164279506
• PubChem CID: 49652347

理论计算性质

• Acid pKa: 14.72399
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2767446
• LogD (pH = 7.4): 2.2767446
• Log P: 2.2767446
• 摩尔折射率: 97.3121 cm^3
• 极化性: 38.269234 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2
• 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