N-butyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 824347
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(C(=O)N(C(C)C)CCCC)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-5-6-10-22(14(2)3)18(23)12-17-19(24)20-9-11-21(17)13-16-8-7-15(4)25-16/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,20,24)
• InChIKey: SMSJMPKNBWJJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-butyl-N-isopropyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-butyl-N-isopropyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.103954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92006594
• LogD (pH = 7.4): 1.544127
• Log P: 1.5622863
• 摩尔折射率: 98.1617 cm^3
• 极化性: 37.96146 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.89
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8