N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide

• ChemBase编号: 377652
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)c3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccoc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O4/c1-16-4-2-3-5-19(16)20(25)23-14-18-6-8-22(28-18)9-11-24(12-10-22)21(26)17-7-13-27-15-17/h2-5,7,13,15,18H,6,8-12,14H2,1H3,(H,23,25)
• InChIKey: LANRJFPBEHYRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide
• 别名: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.298661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1514614
• LogD (pH = 7.4): 2.1514618
• Log P: 2.1514618
• 摩尔折射率: 106.1248 cm^3
• 极化性: 40.05456 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.76
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4