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

• ChemBase编号: 627160
• 分子式: C18H17N5O4S
• 平均质量: 399.42368
• 单一同位素质量: 399.10012505
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H17N5O4S/c1-10-21-22-16(27-10)7-23(3)18(24)14-8-26-17(20-14)9-25-12-4-5-15-13(6-12)19-11(2)28-15/h4-6,8H,7,9H2,1-3H3
• InChIKey: LILANIOGQWBPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.40121403
• LogD (pH = 7.4): 0.40434292
• Log P: 0.40438297
• 摩尔折射率: 100.4873 cm^3
• 极化性: 38.567787 Å^3
• 极化表面积: 107.38 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: 8
• 质子供体: 0
• Log P: -0.48
• LOG S: -3.01
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6