N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 534878
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(C(=O)N(C2CCOCC2)CC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C1CCOCC1
• InChI: InChI=1S/C20H23N3O4S/c1-3-23(14-6-8-25-9-7-14)20(24)17-11-27-19(22-17)12-26-15-4-5-18-16(10-15)21-13(2)28-18/h4-5,10-11,14H,3,6-9,12H2,1-2H3
• InChIKey: XTBNURKNPQRJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydro-2H-pyran-4-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.817064
• LogD (pH = 7.4): 1.8201929
• Log P: 1.820233
• 摩尔折射率: 104.4055 cm^3
• 极化性: 41.196358 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.57
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6