2-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyridine

• ChemBase编号: 607601
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C19H22N2O2/c1-3-14-7-5-6-8-18(14)23-17-12-21(13-17)19(22)15-9-10-20-16(4-2)11-15/h5-11,17H,3-4,12-13H2,1-2H3
• InChIKey: PMJOXIYKGWFKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyridine
• IUPAC传统名: 2-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyridine
• 别名: 2-ethyl-4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3658476
• LogD (pH = 7.4): 3.3756273
• Log P: 3.3757536
• 摩尔折射率: 89.8869 cm^3
• 极化性: 34.54063 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.55
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5