ethyl 5-(7-methoxy-2-methyl-6-propyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 182877
• 分子式: C21H22O5S
• 平均质量: 386.46138
• 单一同位素质量: 386.1187948
• SMILES: c1(c(=S)c2c(oc1C)cc(c(c2)CCC)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=S)cc(c(c2)OC)CCC
• InChI: InChI=1S/C21H22O5S/c1-5-7-13-10-14-18(11-17(13)23-4)25-12(3)19(20(14)27)15-8-9-16(26-15)21(22)24-6-2/h8-11H,5-7H2,1-4H3
• InChIKey: BMVXGMOUQUAFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-methoxy-2-methyl-6-propyl-4-sulfanylidene-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(7-methoxy-2-methyl-6-propyl-4-sulfanylidenechromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164238787
• PubChem CID: 1760729

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0149307
• LogD (pH = 7.4): 5.0149307
• Log P: 5.0149307
• 摩尔折射率: 109.2989 cm^3
• 极化性: 41.59009 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds