3-acetamido-N-(4-pentylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 578926
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)NC(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-3-4-5-6-15-7-9-16(10-8-15)20-18(23)21-12-11-17(13-21)19-14(2)22/h7-10,17H,3-6,11-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XHXTZZMSHZHDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(4-pentylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-(4-pentylphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(4-pentylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.734529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5865235
• LogD (pH = 7.4): 2.5865233
• Log P: 2.5865235
• 摩尔折射率: 92.7965 cm^3
• 极化性: 35.15956 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6