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

• ChemBase编号: 853424
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(CCC1)CCC
• Canonical SMILES: CCCC1(CCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H25N3O3S/c1-3-7-21(8-4-9-21)13-22-20(25)17-11-27-19(24-17)12-26-15-5-6-18-16(10-15)23-14(2)28-18/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: CVGOFMROJKEWFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.767678
• LogD (pH = 7.4): 3.770801
• Log P: 3.770847
• 摩尔折射率: 106.4278 cm^3
• 极化性: 42.318443 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.31
• LOG S: -4.94
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8