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

• ChemBase编号: 392036
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2c(nccc2)OCC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C19H22N2O3/c1-3-14-8-5-6-10-17(14)24-15-12-21(13-15)19(22)16-9-7-11-20-18(16)23-4-2/h5-11,15H,3-4,12-13H2,1-2H3
• InChIKey: RWDSRFODNICXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3373828
• LogD (pH = 7.4): 3.337441
• Log P: 3.337442
• 摩尔折射率: 92.1938 cm^3
• 极化性: 35.303352 Å^3
• 极化表面积: 51.66 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: 3.03
• LOG S: -4.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6