2-(1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 591646
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2c(s1)CCCC2)c1n(ccn1)CCc1nc(on1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CCn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H21N5O2S/c1-2-6-14-12(4-1)20-18(26-14)16-19-8-10-23(16)9-7-15-21-17(25-22-15)13-5-3-11-24-13/h8,10,13H,1-7,9,11H2
• InChIKey: KFAQLIIFXGSALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-(1-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.245463
• LogD (pH = 7.4): 3.2907193
• Log P: 3.2913325
• 摩尔折射率: 118.8006 cm^3
• 极化性: 36.648117 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.07
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5