3-(2-hydroxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-2-one

• ChemBase编号: 795079
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCNC(=O)C1CCO
• InChI: InChI=1S/C19H24N2O4/c1-3-4-13-5-6-16-14(11-13)12(2)17(25-16)19(24)21-9-8-20-18(23)15(21)7-10-22/h5-6,11,15,22H,3-4,7-10H2,1-2H3,(H,20,23)
• InChIKey: AICPDRJCUIETRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.702891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5713487
• LogD (pH = 7.4): 1.5713485
• Log P: 1.5713487
• 摩尔折射率: 94.6703 cm^3
• 极化性: 36.91052 Å^3
• 极化表面积: 82.78 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: 0.0
• LOG S: -3.02
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5