N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 857453
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(sc(nc1C)C(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C19H20N2O3S/c1-9(2)19-20-12(5)17(25-19)18(23)21-14-8-13-10(3)7-16(22)24-15(13)6-11(14)4/h6-9H,1-5H3,(H,21,23)
• InChIKey: NRSDWEVQMNYMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.807152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9772177
• LogD (pH = 7.4): 3.9772332
• Log P: 3.9772496
• 摩尔折射率: 99.6314 cm^3
• 极化性: 36.92903 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.45
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3