N-(3-acetamidophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide

• ChemBase编号: 598325
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(CCN1CCN(CCC1)C)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-14(22)18-15-5-3-6-16(13-15)19-17(23)7-10-21-9-4-8-20(2)11-12-21/h3,5-6,13H,4,7-12H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: GDNLOPHFVCBPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• IUPAC传统名: N-(3-acetamidophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
• 别名: N-[3-(acetylamino)phenyl]-3-(4-methyl-1,4-diazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.647258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1783361
• LogD (pH = 7.4): -1.6488335
• Log P: 0.4842571
• 摩尔折射率: 94.8279 cm^3
• 极化性: 35.30159 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.98
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5