7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 585262
• 分子式: C13H16ClN3O4
• 平均质量: 313.73684
• 单一同位素质量: 313.08293369
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1cc(no1)Cl)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H16ClN3O4/c1-16-7-13(20-12(16)19)4-5-17(8-13)11(18)3-2-9-6-10(14)15-21-9/h6H,2-5,7-8H2,1H3
• InChIKey: WZQOPMQOHWMFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21410872
• LogD (pH = 7.4): 0.21410884
• Log P: 0.21410884
• 摩尔折射率: 75.3229 cm^3
• 极化性: 28.557154 Å^3
• 极化表面积: 75.88 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: 0
• Log P: -0.08
• LOG S: -2.73
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3