3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

• ChemBase编号: 487569
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: s1c(nnc1CNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)N
• Canonical SMILES: Cc1c(NC(=O)NCc2nnc(s2)N)cccc1C(=O)NCCOC
• InChI: InChI=1S/C15H20N6O3S/c1-9-10(13(22)17-6-7-24-2)4-3-5-11(9)19-15(23)18-8-12-20-21-14(16)25-12/h3-5H,6-8H2,1-2H3,(H2,16,21)(H,17,22)(H2,18,19,23)
• InChIKey: FIWYKNAXZUTMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• IUPAC传统名: 3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• 别名: 3-[({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 4
• Log P: 0.33

JChem

• 摩尔折射率: 97.9987 cm^3
• 极化性: 34.944057 Å^3
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.309554
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.069855995
• LogD (pH = 7.4): 0.06985812
• Log P: 0.06985866