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

• ChemBase编号: 353414
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H20ClN3O2/c19-14-10-13(6-7-17(14)24-12-18(20)23)11-22-9-3-5-16(22)15-4-1-2-8-21-15/h1-2,4,6-8,10,16H,3,5,9,11-12H2,(H2,20,23)
• InChIKey: ZJWKUOLUXUSVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97481567
• LogD (pH = 7.4): 2.151855
• Log P: 2.2380831
• 摩尔折射率: 92.9953 cm^3
• 极化性: 36.480797 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.46
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6