N-{1-oxaspiro[4.4]nonan-3-yl}-2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 671666
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: [nH]1c(nnc1CC(=O)NC1CC2(OC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(Cc1nnc([nH]1)c1ccccc1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H22N4O2/c23-16(19-14-11-18(24-12-14)8-4-5-9-18)10-15-20-17(22-21-15)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,23)(H,20,21,22)
• InChIKey: FBZJYADQLNAKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.35307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5301284
• LogD (pH = 7.4): 1.4908279
• Log P: 1.530818
• 摩尔折射率: 101.7472 cm^3
• 极化性: 35.390095 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.08
• LOG S: -5.34
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4