N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 840436
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(sc(nn1)N)C(NC(=O)c1noc(c1)C(C)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-9(2)12-8-11(21-23-12)14(22)18-13(10-6-4-3-5-7-10)15-19-20-16(17)24-15/h3-9,13H,1-2H3,(H2,17,20)(H,18,22)
• InChIKey: ZFHMZBWCBVZGCJ-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]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.208188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2494514
• LogD (pH = 7.4): 2.2494476
• Log P: 2.2494535
• 摩尔折射率: 93.0508 cm^3
• 极化性: 33.751953 Å^3
• 极化表面积: 106.93 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: 2
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 5