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

• ChemBase编号: 469706
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1CSc2c(N1Cc1onc(c1)C1CCCCC1)cccc2
• InChI: InChI=1S/C18H20N2O2S/c21-18-12-23-17-9-5-4-8-16(17)20(18)11-14-10-15(19-22-14)13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11-12H2
• InChIKey: XAYXNCVARWMUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3471243
• LogD (pH = 7.4): 3.3471265
• Log P: 3.3471265
• 摩尔折射率: 92.1101 cm^3
• 极化性: 35.183796 Å^3
• 极化表面积: 46.34 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: 3.7
• LOG S: -4.75
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3