N-(6-hydroxy-6-methylheptan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 590184
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C1(C(=O)NC(CCCC(O)(C)C)C)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O4/c1-14(7-6-10-20(2,3)24)21-19(23)18-13-16(22-26-18)11-15-8-5-9-17(12-15)25-4/h5,8-9,12,14,18,24H,6-7,10-11,13H2,1-4H3,(H,21,23)
• InChIKey: ILYGJWXQNGYKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.832062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6563525
• LogD (pH = 7.4): 2.6608617
• Log P: 2.6609194
• 摩尔折射率: 100.2521 cm^3
• 极化性: 39.310513 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.97
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 8