4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 543717
• 分子式: C14H13FN2O2S
• 平均质量: 292.3286232
• 单一同位素质量: 292.06817689
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C14H13FN2O2S/c1-2-13-16-10(8-20-13)6-17-11-5-9(15)3-4-12(11)19-7-14(17)18/h3-5,8H,2,6-7H2,1H3
• InChIKey: RHNCECGKRACHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3-one
• 别名: 4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.048972
• LogD (pH = 7.4): 2.049711
• Log P: 2.0497203
• 摩尔折射率: 72.5238 cm^3
• 极化性: 27.724886 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3