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

• ChemBase编号: 584697
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H22N4O3S/c1-13-21-16-9-15(4-5-18(16)28-13)26-12-19-22-17(11-27-19)20(25)24-8-7-23-6-2-3-14(23)10-24/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3
• InChIKey: CETNWOILNKBGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]-1,3-benzothiazole
• IUPAC传统名: 5-[(4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]-2-methyl-1,3-benzothiazole
• 别名: 5-{[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1,3-oxazol-2-yl]methoxy}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86105114
• LogD (pH = 7.4): 0.9157649
• Log P: 1.814923
• 摩尔折射率: 104.4427 cm^3
• 极化性: 41.28842 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.41
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4