N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 740681
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-17-21(27-33-26-17)16-28(2)23(30)14-22-24(31)25-11-12-29(22)15-18-7-6-10-20(13-18)32-19-8-4-3-5-9-19/h3-10,13,22H,11-12,14-16H2,1-2H3,(H,25,31)
• InChIKey: VSNYZAUEGXKMAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.35224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61585206
• LogD (pH = 7.4): 1.2148353
• Log P: 1.2316439
• 摩尔折射率: 122.8734 cm^3
• 极化性: 46.934185 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.44
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 8