2-(3-chlorophenoxy)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 734588
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N(C(=O)COc1cc(Cl)ccc1)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)COc1cccc(c1)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O3/c20-15-4-1-5-17(9-15)26-13-19(25)23(11-14-3-2-8-21-10-14)12-16-6-7-18(24)22-16/h1-5,8-10,16H,6-7,11-13H2,(H,22,24)/t16-/m0/s1
• InChIKey: AQRGYQFBUDVRHX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-chlorophenoxy)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.49859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2811731
• LogD (pH = 7.4): 1.3524356
• Log P: 1.3534455
• 摩尔折射率: 97.441 cm^3
• 极化性: 38.020794 Å^3
• 极化表面积: 71.53 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: 1.91
• LOG S: -2.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7