N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-4-carboxamide

• ChemBase编号: 522111
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(CCCOc1cc(ccc1)CC)C)C1CCOCC1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCOCC1)C
• InChI: InChI=1S/C18H27NO3/c1-3-15-6-4-7-17(14-15)22-11-5-10-19(2)18(20)16-8-12-21-13-9-16/h4,6-7,14,16H,3,5,8-13H2,1-2H3
• InChIKey: QPRHAGRMVJOZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-4-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-4-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5000687
• LogD (pH = 7.4): 2.500069
• Log P: 2.500069
• 摩尔折射率: 88.0698 cm^3
• 极化性: 34.19641 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7