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

• ChemBase编号: 758685
• 分子式: C21H20N4O3S
• 平均质量: 408.4735
• 单一同位素质量: 408.12561152
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C21H20N4O3S/c1-13(16-6-4-5-9-22-16)25(3)21(26)18-11-28-20(24-18)12-27-15-7-8-19-17(10-15)23-14(2)29-19/h4-11,13H,12H2,1-3H3
• InChIKey: SBXBCFAFKWMJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1-pyridin-2-ylethyl)-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): 2.6415842
• LogD (pH = 7.4): 2.6590495
• Log P: 2.6592758
• 摩尔折射率: 107.6088 cm^3
• 极化性: 42.535603 Å^3
• 极化表面积: 81.35 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: 0.45
• LOG S: -1.26
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6