N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 483141
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C1(C(=O)N(Cc2c(OCC)cccc2)CC=C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: C=CCN(C(=O)C1CC(=O)OC21CCCC2)Cc1ccccc1OCC
• InChI: InChI=1S/C21H27NO4/c1-3-13-22(15-16-9-5-6-10-18(16)25-4-2)20(24)17-14-19(23)26-21(17)11-7-8-12-21/h3,5-6,9-10,17H,1,4,7-8,11-15H2,2H3
• InChIKey: KVCJVHRIXKGFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.19436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1019428
• LogD (pH = 7.4): 3.101943
• Log P: 3.101943
• 摩尔折射率: 99.2995 cm^3
• 极化性: 38.901474 Å^3
• 极化表面积: 55.84 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: 3.97
• LOG S: -5.2
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7