N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 634637
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-24-18-9-5-8-16(13-18)12-17-14-19(25-22-17)20(23)21-11-10-15-6-3-2-4-7-15/h5-6,8-9,13,19H,2-4,7,10-12,14H2,1H3,(H,21,23)
• InChIKey: YCJUALNODQBDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.891024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2836561
• LogD (pH = 7.4): 3.2906327
• Log P: 3.2907224
• 摩尔折射率: 97.646 cm^3
• 极化性: 37.712566 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.21
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6