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

• ChemBase编号: 850603
• 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)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C18H18N4O4S/c1-21-12-4-3-5-13(22-8-9-25-18(22)24)15(12)16(20-21)19-17(23)14-7-6-11(26-14)10-27-2/h3-7H,8-10H2,1-2H3,(H,19,20,23)
• InChIKey: PCJZWHDTGADOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1513405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3512275
• LogD (pH = 7.4): 2.350507
• Log P: 2.3512378
• 摩尔折射率: 114.6875 cm^3
• 极化性: 39.3465 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5