7-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 534341
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H22N2O4/c1-23-15-4-2-3-14(9-15)17-10-16(25-20-17)11-21-12-19(6-5-18(21)22)7-8-24-13-19/h2-4,9-10H,5-8,11-13H2,1H3
• InChIKey: ROGQSEZDVYYGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6048552
• LogD (pH = 7.4): 1.6048557
• Log P: 1.6048557
• 摩尔折射率: 92.5791 cm^3
• 极化性: 36.79716 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4