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

• ChemBase编号: 618459
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O3S/c1-3-24-10-9-20-18(26)15(24)12-16(25)21-19-23-22-17(28-19)8-11-27-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,20,26)(H,21,23,25)
• InChIKey: FHFYUOLBGYXJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.413606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.007503
• LogD (pH = 7.4): 1.4700286
• Log P: 1.481122
• 摩尔折射率: 109.3257 cm^3
• 极化性: 40.8903 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.38
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8