5-methoxy-9-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 561233
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC3(CC2)OCCCC3OC)cc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-3-2-12-26-19(16)8-10-23(11-9-19)18(24)15-6-4-14(5-7-15)17-20-13-21-22-17/h4-7,13,16H,2-3,8-12H2,1H3,(H,20,21,22)
• InChIKey: GIXIYJDEDQJWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.440687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2479063
• LogD (pH = 7.4): 1.2441326
• Log P: 1.2479966
• 摩尔折射率: 109.8222 cm^3
• 极化性: 37.716846 Å^3
• 极化表面积: 80.34 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: 1.23
• LOG S: -2.85
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3