4-(furan-2-ylmethyl)-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide

• ChemBase编号: 418711
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N4O4/c1-26-14-18(24)20-15-4-2-5-16(12-15)21-19(25)23-9-7-22(8-10-23)13-17-6-3-11-27-17/h2-6,11-12H,7-10,13-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: HNFQZHHTPPDQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-N-[3-(2-methoxyacetamido)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-N-{3-[(methoxyacetyl)amino]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.615403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06328963
• LogD (pH = 7.4): 0.978139
• Log P: 1.020191
• 摩尔折射率: 103.7611 cm^3
• 极化性: 38.41397 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6