2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 474026
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-5-6-17-7-8-19-18(13-17)16(4)21(28-19)22(27)25-11-9-24(10-12-25)14-20(26)23-15(2)3/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,23,26)
• InChIKey: LLEAAXFZDDIDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-{4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.110113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5863023
• LogD (pH = 7.4): 2.7784688
• Log P: 2.781562
• 摩尔折射率: 110.9538 cm^3
• 极化性: 43.335377 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.09
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3