3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 532979
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-17(26)23-19-13-14-25(16-19)22(27)24-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BAQQOGYVRNATIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.871579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.594859
• LogD (pH = 7.4): 2.5948453
• Log P: 2.5948591
• 摩尔折射率: 109.7831 cm^3
• 极化性: 41.75085 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7