N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218656
• 分子式: C18H21NO7S
• 平均质量: 395.42684
• 单一同位素质量: 395.10387302
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C18H21NO7S/c1-10-12-4-3-11(25-2)7-16(12)26-18(22)13(10)5-6-17(21)19-14-8-27(23,24)9-15(14)20/h3-4,7,14-15,20H,5-6,8-9H2,1-2H3,(H,19,21)
• InChIKey: OCDADJYOELRIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164274566
• PubChem CID: 16408609

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 12.829083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60394967
• LogD (pH = 7.4): -0.6039501
• Log P: -0.6039486
• 摩尔折射率: 95.4717 cm^3
• 极化性: 38.350323 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds