N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 772671
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H22N4O3/c23-17(15-4-2-1-3-14(15)16-19-12-20-22-16)21-13-5-8-25-18(11-13)6-9-24-10-7-18/h1-4,12-13H,5-11H2,(H,21,23)(H,19,20,22)
• InChIKey: SOYNHNPMCDVGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6096836
• LogD (pH = 7.4): 0.5943499
• Log P: 0.60992146
• 摩尔折射率: 105.1463 cm^3
• 极化性: 35.88526 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 0.31
• LOG S: -2.74
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3