N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 477678
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C1(C(=O)N(CCCOc2c(ccc(c2)C)C)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CN(C(=O)C1CC(=O)OC21CCCCC2)CCCOc1cc(C)ccc1C
• InChI: InChI=1S/C22H31NO4/c1-16-8-9-17(2)19(14-16)26-13-7-12-23(3)21(25)18-15-20(24)27-22(18)10-5-4-6-11-22/h8-9,14,18H,4-7,10-13,15H2,1-3H3
• InChIKey: QWRUYTIQHIONPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.294897
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.622504
• LogD (pH = 7.4): 3.6225042
• Log P: 3.6225042
• 摩尔折射率: 104.4134 cm^3
• 极化性: 40.836422 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: 3.36
• LOG S: -4.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6