ethyl 2-(4-{[3-(2-methoxyphenoxy)azetidine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 819886
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)Nc2ccc(CC(=O)OCC)cc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C21H24N2O5/c1-3-27-20(24)12-15-8-10-16(11-9-15)22-21(25)23-13-17(14-23)28-19-7-5-4-6-18(19)26-2/h4-11,17H,3,12-14H2,1-2H3,(H,22,25)
• InChIKey: XQJOTACSEBSCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[3-(2-methoxyphenoxy)azetidine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[3-(2-methoxyphenoxy)azetidine-1-carbonylamino]phenyl}acetate
• 别名: ethyl [4-({[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.376971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8398335
• LogD (pH = 7.4): 2.839833
• Log P: 2.8398335
• 摩尔折射率: 104.933 cm^3
• 极化性: 40.23657 Å^3

Provided by Chembridge

• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.96