1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 477990
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H21ClN4O2/c1-23-9-8-22-19(23)14-24-10-12-25(13-11-24)20(26)18-7-6-17(27-18)15-4-2-3-5-16(15)21/h2-9H,10-14H2,1H3
• InChIKey: WLRKORZLERUFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[5-(2-chlorophenyl)-2-furoyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6706083
• LogD (pH = 7.4): 2.233424
• Log P: 2.2527213
• 摩尔折射率: 104.9804 cm^3
• 极化性: 41.036816 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4