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

• ChemBase编号: 333148
• 分子式: C18H21F2N5O3
• 平均质量: 393.3878464
• 单一同位素质量: 393.161246
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2cc(c(cc2)F)F)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O3/c1-11-15(23-28-22-11)10-24(2)17(26)8-16-18(27)21-5-6-25(16)9-12-3-4-13(19)14(20)7-12/h3-4,7,16H,5-6,8-10H2,1-2H3,(H,21,27)
• InChIKey: KTPVPPLBGHJKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.396937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13763326
• LogD (pH = 7.4): 0.014409077
• Log P: 0.016760578
• 摩尔折射率: 97.0654 cm^3
• 极化性: 36.139683 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: 1.46
• LOG S: -0.64
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6