2-(2-chloro-4-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 720292
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C16H23ClN2O3/c1-2-21-10-13-4-3-7-19(13)9-12-5-6-15(14(17)8-12)22-11-16(18)20/h5-6,8,13H,2-4,7,9-11H2,1H3,(H2,18,20)
• InChIKey: SGHFYZZVMHBFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[2-(ethoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.3924265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6418819
• LogD (pH = 7.4): 1.1201217
• Log P: 1.8074536
• 摩尔折射率: 86.7788 cm^3
• 极化性: 34.02284 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8