2-[(cyclopropylmethyl)(propyl)amino]-N-(2-acetamidophenyl)acetamide

• ChemBase编号: 641287
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(Nc1c(NC(=O)C)cccc1)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(CC(=O)Nc1ccccc1NC(=O)C)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-3-10-20(11-14-8-9-14)12-17(22)19-16-7-5-4-6-15(16)18-13(2)21/h4-7,14H,3,8-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: UEMRYSXCCWDROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)(propyl)amino]-N-(2-acetamidophenyl)acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)(propyl)amino]-N-(2-acetamidophenyl)acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[(cyclopropylmethyl)(propyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 12.322753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7387818
• LogD (pH = 7.4): 1.0314524
• Log P: 2.0000727
• 摩尔折射率: 90.4276 cm^3
• 极化性: 33.775154 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8