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

• ChemBase编号: 380216
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C19H17N5O3S/c1-12-22-16-7-14(3-4-18(16)28-12)26-10-15-8-17(23-27-15)19(25)24(2)9-13-5-6-20-11-21-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: MNJGARSSKYTTDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6509286
• LogD (pH = 7.4): 1.6541214
• Log P: 1.6541623
• 摩尔折射率: 103.2192 cm^3
• 极化性: 39.836872 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.49
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6