2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide

• ChemBase编号: 411551
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n[nH]c(n1)CCNC(=O)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)NCCc1nnn[nH]1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H23N5O2/c1-2-15(17(23)18-10-9-16-19-21-22-20-16)24-14-8-7-12-5-3-4-6-13(12)11-14/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,23)(H,19,20,21,22)
• InChIKey: BMACZULXHGNAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• IUPAC传统名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanamide
• 别名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(1H-tetrazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 4.417721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5399029
• LogD (pH = 7.4): 0.9501984
• Log P: 2.5442743
• 摩尔折射率: 92.7244 cm^3
• 极化性: 34.426548 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7