N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 792773
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC1CC3(OCC1)CCOCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H20N4O3/c21-15(11-1-2-13-14(9-11)19-20-18-13)17-12-3-6-23-16(10-12)4-7-22-8-5-16/h1-2,9,12H,3-8,10H2,(H,17,21)(H,18,19,20)
• InChIKey: DWFCRKZLUHVONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.21561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22092348
• LogD (pH = 7.4): 0.1615704
• Log P: 0.22173944
• 摩尔折射率: 84.8738 cm^3
• 极化性: 33.122086 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 2