N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 842207
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2nc(sc2)N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCc1csc(n1)N
• InChI: InChI=1S/C15H15N5O3S/c16-14-18-10(8-24-14)5-6-17-13(22)9-1-3-11(4-2-9)20-7-12(21)19-15(20)23/h1-4,8H,5-7H2,(H2,16,18)(H,17,22)(H,19,21,23)
• InChIKey: RYOMSSRSJLCMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0036403525
• LogD (pH = 7.4): 0.052810144
• Log P: 0.06280498
• 摩尔折射率: 87.8674 cm^3
• 极化性: 32.68321 Å^3
• 极化表面积: 117.42 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: 3
• Log P: -0.58
• LOG S: -2.53
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 5