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

• ChemBase编号: 317737
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H20N2O3/c1-3-13-6-4-5-7-16(13)23-15-11-20(12-15)18(21)14-8-9-19-17(10-14)22-2/h4-10,15H,3,11-12H2,1-2H3
• InChIKey: OBVPGRYNYYYLMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.980609
• LogD (pH = 7.4): 2.9806335
• Log P: 2.980634
• 摩尔折射率: 87.4452 cm^3
• 极化性: 33.461494 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5