5-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methyl-1,3-benzothiazole

• ChemBase编号: 600868
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H19N3O3S/c1-11-20-16-7-14(4-5-18(16)26-11)24-10-15-8-17(21-25-15)19(23)22-9-12-2-3-13(22)6-12/h4-5,7-8,12-13H,2-3,6,9-10H2,1H3/t12-,13-/m0/s1
• InChIKey: IQORFPNMGQMOPW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)-2-methyl-1,3-benzothiazole
• 别名: 5-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-5-isoxazolyl}methoxy)-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.57009
• LogD (pH = 7.4): 2.5732603
• Log P: 2.5733008
• 摩尔折射率: 97.0167 cm^3
• 极化性: 37.927776 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4