N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 569612
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: C1(CC(=O)N(Cc2cc3c(nsn3)cc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc2c(c1)nsn2)C)C(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)22-7-6-18-17(24)15(22)9-16(23)21(3)10-12-4-5-13-14(8-12)20-25-19-13/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: AYRIWDKPRDVMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.235491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45826548
• LogD (pH = 7.4): 0.9542787
• Log P: 1.1222082
• 摩尔折射率: 97.2299 cm^3
• 极化性: 38.271324 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -0.66
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4