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

• ChemBase编号: 446288
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=C1CSc2c(N1Cc1nnc(o1)C1CC1)cccc2
• InChI: InChI=1S/C14H13N3O2S/c18-13-8-20-11-4-2-1-3-10(11)17(13)7-12-15-16-14(19-12)9-5-6-9/h1-4,9H,5-8H2
• InChIKey: DCSDQTJFJOZYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77517474
• LogD (pH = 7.4): 0.77517474
• Log P: 0.7751748
• 摩尔折射率: 77.0894 cm^3
• 极化性: 28.8222 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.4
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3