5-ethyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 315349
• 分子式: C22H26FN3O4
• 平均质量: 415.4579432
• 单一同位素质量: 415.19073455
• SMILES: c1(noc(c1)CC)C(=O)NCC1OC2(CCN(C(=O)c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O4/c1-2-17-13-19(25-30-17)20(27)24-14-18-7-8-22(29-18)9-11-26(12-10-22)21(28)15-3-5-16(23)6-4-15/h3-6,13,18H,2,7-12,14H2,1H3,(H,24,27)
• InChIKey: QDOFDDIEFBZJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.112976
• LogD (pH = 7.4): 2.1129723
• Log P: 2.1129763
• 摩尔折射率: 109.5303 cm^3
• 极化性: 40.768864 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.47
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4