4-(2,4-dioxoimidazolidin-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 411142
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2nnc(o2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H19N5O4/c1-3-14-19-20-15(26-14)10-21(4-2)16(24)11-5-7-12(8-6-11)22-9-13(23)18-17(22)25/h5-8H,3-4,9-10H2,1-2H3,(H,18,23,25)
• InChIKey: VTYWZPXWVNHDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31122282
• LogD (pH = 7.4): -0.32030168
• Log P: -0.3111057
• 摩尔折射率: 93.2736 cm^3
• 极化性: 34.32543 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6