methyl 3-(cyclobutylmethoxy)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]benzoate

• ChemBase编号: 850610
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(C1)c1cnccc1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C22H24N2O4/c1-27-22(26)18-8-17(9-20(10-18)28-14-15-4-2-5-15)21(25)24-12-19(13-24)16-6-3-7-23-11-16/h3,6-11,15,19H,2,4-5,12-14H2,1H3
• InChIKey: PKJHXTWXKOFKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[3-(pyridin-3-yl)azetidine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5414574
• LogD (pH = 7.4): 2.6248758
• Log P: 2.6260798
• 摩尔折射率: 105.2122 cm^3
• 极化性: 40.235386 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.0
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7