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

• ChemBase编号: 693234
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C19H23N3O4S/c1-12-20-14-9-13(5-6-16(14)27-12)25-11-17-21-15(10-26-17)18(23)22(4)8-7-19(2,3)24/h5-6,9-10,24H,7-8,11H2,1-4H3
• InChIKey: AVAJLGKGFMPSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N-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: 15.354306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5660795
• LogD (pH = 7.4): 1.5692083
• Log P: 1.5692483
• 摩尔折射率: 101.3961 cm^3
• 极化性: 40.010117 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.44
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7