2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide

• ChemBase编号: 562039
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C18H22ClN3O3/c1-12-7-16-14(9-15(12)19)13(11-25-16)8-17(23)20-3-2-5-22-6-4-21-18(24)10-22/h7,9,11H,2-6,8,10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: QONZWQSJPYGCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.067188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26095992
• LogD (pH = 7.4): 1.0744196
• Log P: 1.1061131
• 摩尔折射率: 96.4906 cm^3
• 极化性: 38.131252 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.56
• LOG S: -2.33
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6