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

• ChemBase编号: 457657
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CCO
• InChI: InChI=1S/C18H21N3O4S/c1-3-6-21(7-8-22)18(23)15-10-25-17(20-15)11-24-13-4-5-16-14(9-13)19-12(2)26-16/h4-5,9-10,22H,3,6-8,11H2,1-2H3
• InChIKey: FNJIRMQVWDIAAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6882983
• LogD (pH = 7.4): 1.6914272
• Log P: 1.6914673
• 摩尔折射率: 96.7463 cm^3
• 极化性: 38.176224 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: 0.26
• LOG S: -3.47
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8