3-[(3-chlorophenyl)methyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 448313
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C1(C(=O)NC(C(O)(CC=C)CC=C)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(C(NC(=O)C1ON=C(C1)Cc1cccc(c1)Cl)C)(CC=C)O
• InChI: InChI=1S/C20H25ClN2O3/c1-4-9-20(25,10-5-2)14(3)22-19(24)18-13-17(23-26-18)12-15-7-6-8-16(21)11-15/h4-8,11,14,18,25H,1-2,9-10,12-13H2,3H3,(H,22,24)
• InChIKey: NBAALZIAINMWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.876422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7226844
• LogD (pH = 7.4): 3.726895
• Log P: 3.7269504
• 摩尔折射率: 102.8209 cm^3
• 极化性: 40.01513 Å^3
• 极化表面积: 70.92 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: 4
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.36
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 9