N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 478170
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1noc(c1)COc1ccc(nc1)C)C)(CC=C)O
• InChI: InChI=1S/C20H25N3O4/c1-5-9-20(25,10-6-2)15(4)22-19(24)18-11-17(27-23-18)13-26-16-8-7-14(3)21-12-16/h5-8,11-12,15,25H,1-2,9-10,13H2,3-4H3,(H,22,24)
• InChIKey: AIAAUEMDYHDXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.264468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7395772
• LogD (pH = 7.4): 1.9448472
• Log P: 1.9482895
• 摩尔折射率: 102.5973 cm^3
• 极化性: 38.86428 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.03
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 10