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

• ChemBase编号: 404640
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1csc(n1)C
• InChI: InChI=1S/C24H26N4O3S/c1-17-27-19(16-32-17)14-26-23(29)13-22-24(30)25-10-11-28(22)15-18-6-5-9-21(12-18)31-20-7-3-2-4-8-20/h2-9,12,16,22H,10-11,13-15H2,1H3,(H,25,30)(H,26,29)
• InChIKey: RJZKZMCTWDPJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.372559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.428984
• LogD (pH = 7.4): 2.0515518
• Log P: 2.0696099
• 摩尔折射率: 122.6637 cm^3
• 极化性: 47.734722 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8