N-(1,3-benzothiazol-2-ylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 848646
• 分子式: C21H20F2N4O2S
• 平均质量: 430.4709064
• 单一同位素质量: 430.12750334
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(s1)cccc2)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20F2N4O2S/c22-14-5-3-4-13(20(14)23)12-27-9-8-24-21(29)16(27)10-18(28)25-11-19-26-15-6-1-2-7-17(15)30-19/h1-7,16H,8-12H2,(H,24,29)(H,25,28)
• InChIKey: DMJIPMDOLDNHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1049664
• LogD (pH = 7.4): 2.2033637
• Log P: 2.2047896
• 摩尔折射率: 108.1265 cm^3
• 极化性: 42.535236 Å^3
• 极化表面积: 74.33 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: 2.97
• LOG S: -2.84
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6