5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase编号: 4726
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: CC1(C)Cc2c(C(=O)C1)sc(N1CCOCC1)n2
• Canonical SMILES: O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
• InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC传统名: 5,5-dimethyl-2-(morpholin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
• 别名: 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

登记号

• PubChem SID: 160968158; 99443544
• PubChem CID: 622262

理论计算性质

JChem

• Acid pKa: 16.311077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1071124
• LogD (pH = 7.4): 2.1071322
• Log P: 2.1071324
• 摩尔折射率: 70.8955 cm^3
• 极化性: 27.000319 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.68
• 溶解度: 5.57e-01 g/l

详细说明

DrugBank - DB07073

Drug information: experimental