N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 750118
• 分子式: C21H21N5O3S
• 平均质量: 423.48814
• 单一同位素质量: 423.13651056
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2noc(c2)COc2ccc3c(c2)nc(s3)C)nc(c1)C
• InChI: InChI=1S/C21H21N5O3S/c1-12-8-13(2)24-20(23-12)6-7-22-21(27)18-10-16(29-26-18)11-28-15-4-5-19-17(9-15)25-14(3)30-19/h4-5,8-10H,6-7,11H2,1-3H3,(H,22,27)
• InChIKey: GAEYJQKQKYUPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.397254
• LogD (pH = 7.4): 2.4011812
• Log P: 2.4012382
• 摩尔折射率: 112.2378 cm^3
• 极化性: 43.356678 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.6
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7