2-methyl-5-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole

• ChemBase编号: 673243
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H17N3O3S/c1-11-18-13-8-12(4-5-15(13)24-11)22-10-16-19-14(9-23-16)17(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: UYEVYRLLIWLHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-{[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole
• 别名: 2-methyl-5-{[4-(1-pyrrolidinylcarbonyl)-1,3-oxazol-2-yl]methoxy}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9048675
• LogD (pH = 7.4): 1.9079963
• Log P: 1.9080364
• 摩尔折射率: 88.7224 cm^3
• 极化性: 34.972984 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: 1.82
• LOG S: -3.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4