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

• ChemBase编号: 433777
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N(C(CC)CC)CC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCC(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC)CC
• InChI: InChI=1S/C20H25N3O3S/c1-5-14(6-2)23(7-3)20(24)17-11-26-19(22-17)12-25-15-8-9-18-16(10-15)21-13(4)27-18/h8-11,14H,5-7,12H2,1-4H3
• InChIKey: MARUYLUIDZDSDA-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-(pentan-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(pentan-3-yl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-(1-ethylpropyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6743057
• LogD (pH = 7.4): 3.6774347
• Log P: 3.6774747
• 摩尔折射率: 104.1454 cm^3
• 极化性: 41.203472 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.99
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8