3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide

• ChemBase编号: 216160
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCc1cscc1
• InChI: InChI=1S/C19H19NO4S/c1-12-15-3-2-14(21)10-17(15)24-19(23)16(12)4-5-18(22)20-8-6-13-7-9-25-11-13/h2-3,7,9-11,21H,4-6,8H2,1H3,(H,20,22)
• InChIKey: AKKVOIPOGBMPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(thiophen-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164272070
• PubChem CID: 8015888

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9516642
• LogD (pH = 7.4): 2.8025763
• Log P: 2.9539447
• 摩尔折射率: 96.2283 cm^3
• 极化性: 36.826256 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 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