2,4-dimethyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 781126
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1c(nc(s1)C)C
• Canonical SMILES: O=C1OCCN1c1cccc2c1c(NC(=O)c1sc(nc1C)C)nn2C
• InChI: InChI=1S/C17H17N5O3S/c1-9-14(26-10(2)18-9)16(23)19-15-13-11(21(3)20-15)5-4-6-12(13)22-7-8-25-17(22)24/h4-6H,7-8H2,1-3H3,(H,19,20,23)
• InChIKey: DOYUXXSQLXICIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.797796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7014831
• LogD (pH = 7.4): 1.7013701
• Log P: 1.7015358
• 摩尔折射率: 108.7943 cm^3
• 极化性: 37.068054 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3