1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 833007
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1noc(c1)c1ccccc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-2-23-18(26)20-17(25)19(23)8-10-22(11-9-19)16(24)14-12-15(27-21-14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,20,25,26)
• InChIKey: SBSZMJSRUGYVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(5-phenyl-3-isoxazolyl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.783903
• LogD (pH = 7.4): 0.7835287
• Log P: 0.78390783
• 摩尔折射率: 97.2077 cm^3
• 极化性: 37.6786 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3