N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 524304
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCc1c(onc1C)C)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H22N4O4/c1-9-11(10(2)23-17-9)6-5-7-16-13(20)8-12-14(21)19(4)15(22)18(12)3/h12H,5-8H2,1-4H3,(H,16,20)
• InChIKey: BSIFNLKNVOEBQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.164889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5060569
• LogD (pH = 7.4): -0.50600344
• Log P: -0.50600266
• 摩尔折射率: 83.2395 cm^3
• 极化性: 31.281366 Å^3
• 极化表面积: 95.75 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: 1
• Log P: -1.18
• LOG S: -1.85
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6