3-acetamido-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 529171
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C17H24N4O4/c1-12(22)19-15-7-9-21(11-15)17(24)20-14-5-3-13(4-6-14)16(23)18-8-10-25-2/h3-6,15H,7-11H2,1-2H3,(H,18,23)(H,19,22)(H,20,24)
• InChIKey: DLHSSQKLBBJPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67783195
• LogD (pH = 7.4): -0.67783326
• Log P: -0.6778317
• 摩尔折射率: 94.3699 cm^3
• 极化性: 35.150345 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -1.17
• LOG S: -2.05
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6