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

• ChemBase编号: 394361
• 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)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-22-15-8-14(4-5-17(15)28-13)26-10-18-23-16(9-27-18)19(25)21-11-20(2)6-7-24(3)12-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: GMDWMXRQZURXTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.210397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2032413
• LogD (pH = 7.4): 0.49169263
• Log P: 1.8553094
• 摩尔折射率: 106.1969 cm^3
• 极化性: 42.009834 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.22
• LOG S: -3.16
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6