N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 495749
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O3S/c1-13-7-8-15(9-14(13)2)26-12-16-10-18(24-27-16)21(25)22-11-20-23-17-5-3-4-6-19(17)28-20/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: NVPPTIYRKUCPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.901976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.249418
• LogD (pH = 7.4): 4.2494564
• Log P: 4.2494693
• 摩尔折射率: 107.1491 cm^3
• 极化性: 41.52431 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.24
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6