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

• ChemBase编号: 593307
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCC1OCCCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-17-10-15(5-6-19(17)28-13)26-12-16-11-18(23-27-16)20(24)21-8-7-14-4-2-3-9-25-14/h5-6,10-11,14H,2-4,7-9,12H2,1H3,(H,21,24)
• InChIKey: RRODJHVUFJSMNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4679582
• LogD (pH = 7.4): 2.471122
• Log P: 2.471169
• 摩尔折射率: 105.2889 cm^3
• 极化性: 41.20068 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.79
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7