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

• ChemBase编号: 327860
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(ON=C(C1)Cc1c(Cl)cccc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)C1ON=C(C1)Cc1ccccc1Cl)(CC=C)O
• InChI: InChI=1S/C19H23ClN2O3/c1-3-9-19(24,10-4-2)13-21-18(23)17-12-15(22-25-17)11-14-7-5-6-8-16(14)20/h3-8,17,24H,1-2,9-13H2,(H,21,23)
• InChIKey: TUDJWYMCSOURNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3066115
• LogD (pH = 7.4): 3.3103273
• Log P: 3.3103755
• 摩尔折射率: 98.4021 cm^3
• 极化性: 38.18019 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: 4.11
• LOG S: -3.98
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 9