2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide

• ChemBase编号: 393807
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCC1CCCCO1
• InChI: InChI=1S/C17H30N6O2/c24-17(18-9-8-15-7-3-6-12-25-15)14-23-16(19-20-21-23)13-22-10-4-1-2-5-11-22/h15H,1-14H2,(H,18,24)
• InChIKey: REDWBXKMBWOOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.302156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73331565
• LogD (pH = 7.4): 0.40300417
• Log P: 0.48004392
• 摩尔折射率: 108.6719 cm^3
• 极化性: 36.86194 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.09
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7