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

• ChemBase编号: 623076
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCCC(C)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCCC(C)(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-13-22-15-10-14(6-7-17(15)27-13)25-12-18-23-16(11-26-18)19(24)21-9-5-8-20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,21,24)
• InChIKey: NRLOQZCMTJKNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6309278
• LogD (pH = 7.4): 3.6340508
• Log P: 3.6340969
• 摩尔折射率: 103.783 cm^3
• 极化性: 41.20363 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8