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

• ChemBase编号: 417370
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)Nc2ccc(CC(=O)OCC)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-3-27-20(24)13-15-7-9-17(10-8-15)22-21(25)23-12-11-19(23)16-5-4-6-18(14-16)26-2/h4-10,14,19H,3,11-13H2,1-2H3,(H,22,25)
• InChIKey: NAEONFCFODIVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.352834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9802167
• LogD (pH = 7.4): 2.9802163
• Log P: 2.9802167
• 摩尔折射率: 103.8588 cm^3
• 极化性: 39.537663 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7