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

• ChemBase编号: 595083
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCCOC)C
• Canonical SMILES: COCCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C18H21N3O4S/c1-12-19-14-9-13(5-6-16(14)26-12)24-11-17-20-15(10-25-17)18(22)21(2)7-4-8-23-3/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: LUPYEHMKOHUWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(3-methoxypropyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-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): 1.5120543
• LogD (pH = 7.4): 1.5151831
• Log P: 1.5152231
• 摩尔折射率: 97.0903 cm^3
• 极化性: 38.24654 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8