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

• ChemBase编号: 216831
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1ncc(s1)C
• Canonical SMILES: O=C(Nc1ncc(s1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H18N2O4S/c1-10-9-25-16-7-17-15(6-14(10)16)12(3)13(19(24)26-17)4-5-18(23)22-20-21-8-11(2)27-20/h6-9H,4-5H2,1-3H3,(H,21,22,23)
• InChIKey: MFUDKICKGWSNJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272741
• PubChem CID: 8016376

理论计算性质

• Acid pKa: 10.873814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.142945
• LogD (pH = 7.4): 4.142812
• Log P: 4.1429505
• 摩尔折射率: 102.9527 cm^3
• 极化性: 39.55691 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