N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 558608
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(sc(nn1)N)C(NC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N5OS2/c1-9-17-11(8-22-9)7-12(21)18-13(10-5-3-2-4-6-10)14-19-20-15(16)23-14/h2-6,8,13H,7H2,1H3,(H2,16,20)(H,18,21)
• InChIKey: KTZZXGIZHLYUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.546666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5585144
• LogD (pH = 7.4): 1.55983
• Log P: 1.5598745
• 摩尔折射率: 91.164 cm^3
• 极化性: 33.896458 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5