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

• ChemBase编号: 705732
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1CSc2c(N1Cc1noc(n1)C1CCCC1)cccc2
• InChI: InChI=1S/C16H17N3O2S/c20-15-10-22-13-8-4-3-7-12(13)19(15)9-14-17-16(21-18-14)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2
• InChIKey: NNPIAXWCTWDICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-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): 2.9536996
• LogD (pH = 7.4): 2.9536996
• Log P: 2.9536996
• 摩尔折射率: 86.1656 cm^3
• 极化性: 32.490864 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: 2.8
• LOG S: -3.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3