N-(3-acetamido-4-methoxyphenyl)-4-(2-ethoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 600268
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C(=O)(N1CCN(CC1)CCOCC)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C18H28N4O4/c1-4-26-12-11-21-7-9-22(10-8-21)18(24)20-15-5-6-17(25-3)16(13-15)19-14(2)23/h5-6,13H,4,7-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: REIDAJYGPWUUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-4-(2-ethoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-4-(2-ethoxyethyl)piperazine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.410348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85963386
• LogD (pH = 7.4): 0.44046986
• Log P: 0.5617539
• 摩尔折射率: 102.5595 cm^3
• 极化性: 38.15516 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7