N-[3-(2-methoxyphenyl)propyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 703372
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C20H27NO4/c1-24-17-10-4-3-8-15(17)9-7-13-21-19(23)16-14-18(22)25-20(16)11-5-2-6-12-20/h3-4,8,10,16H,2,5-7,9,11-14H2,1H3,(H,21,23)
• InChIKey: UKVQHFFWQILPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)propyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)propyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[3-(2-methoxyphenyl)propyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.570436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9680076
• LogD (pH = 7.4): 2.9680078
• Log P: 2.9680078
• 摩尔折射率: 94.4485 cm^3
• 极化性: 37.308 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6