N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 860526
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H15N5O3S/c1-9-2-3-11(6-17-9)22-7-12-4-13(20-23-12)14(21)18-5-10-8-24-15(16)19-10/h2-4,6,8H,5,7H2,1H3,(H2,16,19)(H,18,21)
• InChIKey: ZWIKEFSRYQTUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.993009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27867532
• LogD (pH = 7.4): 0.5146667
• Log P: 0.5185205
• 摩尔折射率: 87.9635 cm^3
• 极化性: 32.61562 Å^3
• 极化表面积: 116.16 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.98
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6