2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 783201
• 分子式: C18H21ClFN5O3
• 平均质量: 409.8424432
• 单一同位素质量: 409.13169546
• SMILES: N1(C(CC(=O)N(Cc2nnc(o2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H21ClFN5O3/c1-11-22-23-16(28-11)10-24(2)17(26)8-15-18(27)21-6-7-25(15)9-12-13(19)4-3-5-14(12)20/h3-5,15H,6-10H2,1-2H3,(H,21,27)
• InChIKey: FBQSYEVBWMWJON-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-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.268596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22421843
• LogD (pH = 7.4): -0.14700928
• Log P: -0.14591311
• 摩尔折射率: 101.9072 cm^3
• 极化性: 38.308716 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.98
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6