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

• ChemBase编号: 539128
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H24N4O3S/c1-13(24-7-3-4-8-24)10-21-20(25)17-11-27-19(23-17)12-26-15-5-6-18-16(9-15)22-14(2)28-18/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,21,25)
• InChIKey: IAMDIFRPLNIFDZ-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-[2-(pyrrolidin-1-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(pyrrolidin-1-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-pyrrolidin-1-ylpropyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.197943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5714583
• LogD (pH = 7.4): 1.2048777
• Log P: 2.1195798
• 摩尔折射率: 106.2636 cm^3
• 极化性: 42.009827 Å^3
• 极化表面积: 80.49 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: 0.9
• LOG S: -2.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7