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

• ChemBase编号: 597867
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H14N6O3S/c15-13-19-18-12(24-13)11(8-4-2-1-3-5-8)17-9(21)7-20-10(22)6-16-14(20)23/h1-5,11H,6-7H2,(H2,15,19)(H,16,23)(H,17,21)
• InChIKey: ROECVHYMGLHIKB-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-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.143784
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.96739143
• LogD (pH = 7.4): -0.9674628
• Log P: -0.9673885
• 摩尔折射率: 86.5487 cm^3
• 极化性: 32.096176 Å^3
• 极化表面积: 130.31 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: -0.26
• LOG S: -2.81
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 5