N-[2-(3-ethylphenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide

• ChemBase编号: 593351
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C12(C(C1)C(=O)N(CCOc1cc(ccc1)CC)C)CC2
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)C1CC21CC2)C
• InChI: InChI=1S/C17H23NO2/c1-3-13-5-4-6-14(11-13)20-10-9-18(2)16(19)15-12-17(15)7-8-17/h4-6,11,15H,3,7-10,12H2,1-2H3
• InChIKey: PWEYBKMBPGTBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N-methylspiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9222398
• LogD (pH = 7.4): 2.92224
• Log P: 2.92224
• 摩尔折射率: 79.0744 cm^3
• 极化性: 30.934498 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6