N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

• ChemBase编号: 676120
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1nc(c(s1)CNCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1snnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-10-14(23-20-19-10)8-16-9-15(22)17-7-12-3-5-13(6-4-12)18-11(2)21/h3-6,16H,7-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: XSXAOJJBDFXDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.136103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1457406
• LogD (pH = 7.4): 0.12773213
• Log P: 0.2410421
• 摩尔折射率: 90.2587 cm^3
• 极化性: 33.634926 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.64
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7