1'-(3-ethyl-1,2-oxazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 671441
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C18H18N2O4/c1-2-12-9-16(24-19-12)17(22)20-8-7-18(11-20)10-14(21)13-5-3-4-6-15(13)23-18/h3-6,9H,2,7-8,10-11H2,1H3
• InChIKey: IMZXCIBCBYSBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-ethyl-1,2-oxazole-5-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-(3-ethyl-1,2-oxazole-5-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(3-ethylisoxazol-5-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.526491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3996994
• LogD (pH = 7.4): 1.3996999
• Log P: 1.3997003
• 摩尔折射率: 87.0192 cm^3
• 极化性: 32.727608 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2