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

• ChemBase编号: 690108
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1(nnnc1)c1cc(c(C(=O)NC2CC3(OCC2)CCOCC3)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21N5O4/c23-15-9-13(22-11-18-20-21-22)1-2-14(15)16(24)19-12-3-6-26-17(10-12)4-7-25-8-5-17/h1-2,9,11-12,23H,3-8,10H2,(H,19,24)
• InChIKey: ZMNCMQLPFVMOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.015505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.27624848
• LogD (pH = 7.4): 0.184083
• Log P: 0.2775621
• 摩尔折射率: 95.7895 cm^3
• 极化性: 35.683105 Å^3
• 极化表面积: 111.39 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.74
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 3