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

• ChemBase编号: 522893
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N(C(CCO)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: OCCC(N(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C18H21N3O4S/c1-11(6-7-22)21(3)18(23)15-9-25-17(20-15)10-24-13-4-5-16-14(8-13)19-12(2)26-16/h4-5,8-9,11,22H,6-7,10H2,1-3H3
• InChIKey: GJNZALQENGJMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxybutan-2-yl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(4-hydroxybutan-2-yl)-N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(3-hydroxy-1-methylpropyl)-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: 15.923801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2855028
• LogD (pH = 7.4): 1.2886317
• Log P: 1.2886717
• 摩尔折射率: 96.7579 cm^3
• 极化性: 38.176235 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: -0.24
• LOG S: -3.04
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7