2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 470893
• 分子式: C20H27FN8O
• 平均质量: 414.4797832
• 单一同位素质量: 414.22918574
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)Cn1nnnc1CN1CCCCCC1)C
• InChI: InChI=1S/C20H27FN8O/c1-27(11-8-18-22-16-7-6-15(21)12-17(16)23-18)20(30)14-29-19(24-25-26-29)13-28-9-4-2-3-5-10-28/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: KJVVLULHCGOTTN-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-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.882209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19918974
• LogD (pH = 7.4): 1.1632584
• Log P: 1.244215
• 摩尔折射率: 123.6134 cm^3
• 极化性: 43.084694 Å^3
• 极化表面积: 95.83 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: 2.05
• LOG S: -3.21
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7