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

• ChemBase编号: 780796
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CCO
• InChI: InChI=1S/C17H19N3O5S/c1-11-18-13-8-12(2-3-15(13)26-11)24-10-16-19-14(9-25-16)17(23)20(4-6-21)5-7-22/h2-3,8-9,21-22H,4-7,10H2,1H3
• InChIKey: DDLRNEVIVSJWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11886601
• LogD (pH = 7.4): 0.12199485
• Log P: 0.122034915
• 摩尔折射率: 93.766 cm^3
• 极化性: 37.005035 Å^3
• 极化表面积: 108.92 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: 7
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.04
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 8