N-{1-oxaspiro[4.5]decan-3-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 500711
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c2cc(C(=O)NC3CC4(OC3)CCCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H22N4O2/c23-17(14-5-4-6-16(9-14)22-12-19-20-13-22)21-15-10-18(24-11-15)7-2-1-3-8-18/h4-6,9,12-13,15H,1-3,7-8,10-11H2,(H,21,23)
• InChIKey: MCOKTKJXOJXZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.5]decan-3-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{1-oxaspiro[4.5]decan-3-yl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-1-oxaspiro[4.5]dec-3-yl-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.280881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4744047
• LogD (pH = 7.4): 1.4745389
• Log P: 1.4745406
• 摩尔折射率: 102.7116 cm^3
• 极化性: 35.17701 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.56
• LOG S: -5.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3