N-(4-methyl-1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 219672
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1nc(cs1)C
• Canonical SMILES: O=C(Nc1scc(n1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H20N2O4S/c1-10-9-28-21(22-10)23-19(24)6-5-14-12(3)16-7-15-11(2)13(4)26-17(15)8-18(16)27-20(14)25/h7-9H,5-6H2,1-4H3,(H,22,23,24)
• InChIKey: NXLXCMWGHFVDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164275582
• PubChem CID: 16409563

理论计算性质

• Acid pKa: 10.780517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8280182
• LogD (pH = 7.4): 3.8278494
• Log P: 3.8280213
• 摩尔折射率: 107.6376 cm^3
• 极化性: 41.31347 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4
• 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