methyl 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 444481
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(c2c(C(=O)OC)cccn2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: COC(=O)c1cccnc1N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-6-4-7-13(2)16(12)23-14-10-20(11-14)17-15(18(21)22-3)8-5-9-19-17/h4-9,14H,10-11H2,1-3H3
• InChIKey: MRTZEXMYNHBBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.953718
• LogD (pH = 7.4): 4.0197706
• Log P: 4.020686
• 摩尔折射率: 89.0043 cm^3
• 极化性: 33.591675 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: 3.01
• LOG S: -4.05
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5