2-(2-chloro-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 452555
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H21ClN2O3/c1-13-3-2-4-15(7-13)25-16-10-22(11-16)9-14-5-6-18(17(20)8-14)24-12-19(21)23/h2-8,16H,9-12H2,1H3,(H2,21,23)
• InChIKey: OEDPNRFJMILFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.588955
• LogD (pH = 7.4): 3.0665267
• Log P: 3.0777698
• 摩尔折射率: 97.0701 cm^3
• 极化性: 37.98446 Å^3
• 极化表面积: 64.79 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: 2.65
• LOG S: -4.09
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7