N-[2-(3-ethylphenoxy)ethyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 672529
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(C(=O)N(CCOc2cc(ccc2)CC)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)C1CC(=O)OC21CCCCC2)C
• InChI: InChI=1S/C21H29NO4/c1-3-16-8-7-9-17(14-16)25-13-12-22(2)20(24)18-15-19(23)26-21(18)10-5-4-6-11-21/h7-9,14,18H,3-6,10-13,15H2,1-2H3
• InChIKey: MMCAMEFBMLNINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.276562
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4936917
• LogD (pH = 7.4): 3.4936917
• Log P: 3.4936917
• 摩尔折射率: 99.1078 cm^3
• 极化性: 39.07215 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6