N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 643953
• 分子式: C19H25N5O2S2
• 平均质量: 419.5641
• 单一同位素质量: 419.14496707
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C19H25N5O2S2/c1-13-5-3-4-6-15(13)12-24-9-7-21-18(26)16(24)11-17(25)20-8-10-27-19-23-22-14(2)28-19/h3-6,16H,7-12H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: NLWOSYKGHLOSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.715033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.118786424
• LogD (pH = 7.4): 1.1396233
• Log P: 1.247555
• 摩尔折射率: 114.0209 cm^3
• 极化性: 43.263 Å^3
• 极化表面积: 87.22 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: 1.93
• LOG S: -2.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8