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

• ChemBase编号: 655205
• 分子式: C16H21F3N6O2
• 平均质量: 386.3721496
• 单一同位素质量: 386.1678086
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H21F3N6O2/c17-16(18,19)15(12-6-5-9-27-12)20-14(26)11-25-13(21-22-23-25)10-24-7-3-1-2-4-8-24/h5-6,9,15H,1-4,7-8,10-11H2,(H,20,26)
• InChIKey: QUJDDUMZDJJQJV-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-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.8156595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14308025
• LogD (pH = 7.4): 1.263579
• Log P: 1.3565096
• 摩尔折射率: 103.0746 cm^3
• 极化性: 33.605446 Å^3
• 极化表面积: 89.08 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: 2.23
• LOG S: -2.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6