2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 749759
• 分子式: C20H23ClFN3O3
• 平均质量: 407.8663232
• 单一同位素质量: 407.14119751
• SMILES: N1(C(CC(=O)N(Cc2oc(cc2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C20H23ClFN3O3/c1-13-6-7-14(28-13)11-24(2)19(26)10-18-20(27)23-8-9-25(18)12-15-16(21)4-3-5-17(15)22/h3-7,18H,8-12H2,1-2H3,(H,23,27)
• InChIKey: HBSUWQHTVUNIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.499804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8426301
• LogD (pH = 7.4): 1.9348992
• Log P: 1.936224
• 摩尔折射率: 104.7545 cm^3
• 极化性: 39.96199 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: 3.54
• LOG S: -1.93
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6