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

• ChemBase编号: 690503
• 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)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H19N3O3S/c1-11-20-15-7-14(4-5-17(15)26-11)24-10-18-21-16(9-25-18)19(23)22-8-12-2-3-13(22)6-12/h4-5,7,9,12-13H,2-3,6,8,10H2,1H3/t12-,13-/m0/s1
• InChIKey: QNJXJHODQZOGAY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-({4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole
• 别名: 5-({4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1,3-oxazol-2-yl}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): 2.3006432
• LogD (pH = 7.4): 2.303772
• Log P: 2.303812
• 摩尔折射率: 95.7336 cm^3
• 极化性: 37.923496 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: 2.13
• LOG S: -3.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4