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

• ChemBase编号: 538356
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-9-13(25-3)15(27-10)17(23)19-16-14-11(21(2)20-16)5-4-6-12(14)22-7-8-26-18(22)24/h4-6,9H,7-8H2,1-3H3,(H,19,20,23)
• InChIKey: NZMUKJUBVCLWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.60429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0569353
• LogD (pH = 7.4): 3.0566819
• Log P: 3.0569396
• 摩尔折射率: 113.179 cm^3
• 极化性: 38.69744 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4