N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 436401
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H20N4O4/c1-11-15(12(2)26-21-11)4-3-9-19-17(24)13-5-7-14(8-6-13)22-10-16(23)20-18(22)25/h5-8H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23,25)
• InChIKey: PTPFWKVCUAAHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6587388
• LogD (pH = 7.4): 0.6497137
• Log P: 0.6589103
• 摩尔折射率: 94.8473 cm^3
• 极化性: 35.077793 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6