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

• ChemBase编号: 353766
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC2=CCCCC2)onc(c1)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1onc(c1)C)CCC1=CCCCC1
• InChI: InChI=1S/C21H26N2O3/c1-16-14-20(26-22-16)21(24)23(13-12-17-6-4-3-5-7-17)15-18-8-10-19(25-2)11-9-18/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3
• InChIKey: NRRRKFFVMPKHFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3292744
• LogD (pH = 7.4): 3.3292756
• Log P: 3.3292756
• 摩尔折射率: 103.1896 cm^3
• 极化性: 38.627926 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7