N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide

• ChemBase编号: 359073
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c12c(nc(s1)NC(=O)COc1ccccc1)CC(C(=O)N1C3CC(C1)CC3)CC2=O
• Canonical SMILES: O=C(Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1CC2CC1CC2)COc1ccccc1
• InChI: InChI=1S/C22H23N3O4S/c26-18-10-14(21(28)25-11-13-6-7-15(25)8-13)9-17-20(18)30-22(23-17)24-19(27)12-29-16-4-2-1-3-5-16/h1-5,13-15H,6-12H2,(H,23,24,27)
• InChIKey: PSXPKFIDVNVQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
• IUPAC传统名: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
• 别名: N-[5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 10.379749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.049858
• LogD (pH = 7.4): 2.0494316
• Log P: 2.049864
• 摩尔折射率: 111.6015 cm^3
• 极化性: 42.686535 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.13
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5