1-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}methyl)pyrrolidine

• ChemBase编号: 457137
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O2/c1-2-19-7-3-4-8-22(19)27-21-16-25(17-21)23(26)20-11-9-18(10-12-20)15-24-13-5-6-14-24/h3-4,7-12,21H,2,5-6,13-17H2,1H3
• InChIKey: WLRJBOZSDPPKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}methyl)pyrrolidine
• IUPAC传统名: 1-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}methyl)pyrrolidine
• 别名: 1-(4-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}benzyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8693165
• LogD (pH = 7.4): 2.4232762
• Log P: 4.108714
• 摩尔折射率: 108.9091 cm^3
• 极化性: 41.843872 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6