4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 500189
• 分子式: C17H12FN3O2S
• 平均质量: 341.3594832
• 单一同位素质量: 341.06342586
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C17H12FN3O2S/c18-12-5-3-4-11(8-12)17-20-19-15(23-17)9-21-13-6-1-2-7-14(13)24-10-16(21)22/h1-8H,9-10H2
• InChIKey: GTTNPORIAWYMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 摩尔折射率: 100.5675 cm^3
• 极化性: 34.036964 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.039786
• LogD (pH = 7.4): 2.039786
• Log P: 2.039786

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.71