3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 576378
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c12c(NC(=O)NCCCN3CC(=O)NCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H20N6O2S/c1-10-3-4-11-14(20-24-19-11)13(10)18-15(23)17-5-2-7-21-8-6-16-12(22)9-21/h3-4H,2,5-9H2,1H3,(H,16,22)(H2,17,18,23)
• InChIKey: NTCAREKNSZBKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(5-methyl-2,1,3-benzothiadiazol-4-yl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.539681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25449166
• LogD (pH = 7.4): 0.53065544
• Log P: 0.55993325
• 摩尔折射率: 93.737 cm^3
• 极化性: 35.663345 Å^3
• 极化表面积: 99.25 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: 3
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5