N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 514779
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCc1csc(n1)C
• InChI: InChI=1S/C17H16N2O3S/c1-10-3-4-14-12(7-17(21)22-15(14)5-10)6-16(20)18-8-13-9-23-11(2)19-13/h3-5,7,9H,6,8H2,1-2H3,(H,18,20)
• InChIKey: IHLMFJQAWCNCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: 2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.608227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7240441
• LogD (pH = 7.4): 1.7250257
• Log P: 1.7250385
• 摩尔折射率: 87.5966 cm^3
• 极化性: 33.352554 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.28
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4