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

• ChemBase编号: 680870
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)OCc1onc(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O3S/c1-13-9-14(2)26(24-13)8-4-7-22-21(27)19-11-17(29-25-19)12-28-16-5-6-20-18(10-16)23-15(3)30-20/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,22,27)
• InChIKey: LEPGBKHESKDNPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1622536
• LogD (pH = 7.4): 2.1684382
• Log P: 2.1685238
• 摩尔折射率: 125.1668 cm^3
• 极化性: 43.79198 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 3.77
• LOG S: -6.95
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8