N-(dimethyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 223202
• 分子式: C21H20N2O4S
• 平均质量: 396.4595
• 单一同位素质量: 396.11437813
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1nc(c(s1)C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C21H20N2O4S/c1-9-8-26-18-11(3)19-15(6-14(9)18)10(2)16(20(25)27-19)7-17(24)23-21-22-12(4)13(5)28-21/h6,8H,7H2,1-5H3,(H,22,23,24)
• InChIKey: YCACERYPFNNYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(dimethyl-1,3-thiazol-2-yl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164279112
• PubChem CID: 49652054

理论计算性质

• Acid pKa: 10.422543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3431654
• LogD (pH = 7.4): 4.3427696
• Log P: 4.3431735
• 摩尔折射率: 107.9844 cm^3
• 极化性: 41.237278 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3
• 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