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

• ChemBase编号: 833947
• 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(Cc2nc(no2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19N5O4/c1-3-13-18-15(26-20-13)10-21(4-2)16(24)11-5-7-12(8-6-11)22-9-14(23)19-17(22)25/h5-8H,3-4,9-10H2,1-2H3,(H,19,23,25)
• InChIKey: ZLYRLVJNSBGKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-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): 1.0707042
• LogD (pH = 7.4): 1.0615994
• Log P: 1.0708216
• 摩尔折射率: 93.1478 cm^3
• 极化性: 34.325157 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