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

• ChemBase编号: 363869
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N(C(C)C)CCOC)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C)C(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-12(2)22(7-8-24-4)19(23)17-10-15(26-21-17)11-25-14-5-6-18-16(9-14)20-13(3)27-18/h5-6,9-10,12H,7-8,11H2,1-4H3
• InChIKey: GCWJGFMVQGJTDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4949245
• LogD (pH = 7.4): 2.4980946
• Log P: 2.498135
• 摩尔折射率: 102.6754 cm^3
• 极化性: 40.08489 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: 2.77
• LOG S: -3.57
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6