1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 737618
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-15(14(2)26-21-13)7-8-19(24)22-10-9-20(12-22)11-17(23)16-5-3-4-6-18(16)25-20/h3-6H,7-12H2,1-2H3
• InChIKey: WYUWAZXLYGGXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.531892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4034046
• LogD (pH = 7.4): 1.4034576
• Log P: 1.4034586
• 摩尔折射率: 96.3169 cm^3
• 极化性: 36.51761 Å^3
• 极化表面积: 72.64 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: 2.58
• LOG S: -3.99
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3