N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 851891
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12nc(sc1CCCC2Nc1oc(nn1)C1CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H18N4OS/c1-8-15-12-10(6-3-7-11(12)20-8)16-14-18-17-13(19-14)9-4-2-5-9/h9-10H,2-7H2,1H3,(H,16,18)
• InChIKey: UJFADJLKZGPBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• Acid pKa: 9.041167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3175263
• LogD (pH = 7.4): 2.310981
• Log P: 2.3203673
• 摩尔折射率: 79.0261 cm^3
• 极化性: 28.883322 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 2.2
• LOG S: -4.15
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3