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

• ChemBase编号: 719559
• 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(CCO)C)CC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: OCCC(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC)C
• InChI: InChI=1S/C19H23N3O4S/c1-4-22(12(2)7-8-23)19(24)16-10-26-18(21-16)11-25-14-5-6-17-15(9-14)20-13(3)27-17/h5-6,9-10,12,23H,4,7-8,11H2,1-3H3
• InChIKey: ZXWNCFGHKSHVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6423107
• LogD (pH = 7.4): 1.6454396
• Log P: 1.6454797
• 摩尔折射率: 101.5065 cm^3
• 极化性: 40.010082 Å^3
• 极化表面积: 88.69 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: 1
• Log P: 0.29
• LOG S: -3.6
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8