N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 452484
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)Cn1nnnc1CN1CCCC1)C
• InChI: InChI=1S/C21H26N6O2/c1-15(16-5-6-18-12-19(29-2)8-7-17(18)11-16)22-21(28)14-27-20(23-24-25-27)13-26-9-3-4-10-26/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3,(H,22,28)
• InChIKey: KFRZBJUFLPBDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(6-methoxy-2-naphthyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.868948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7445622
• LogD (pH = 7.4): 1.6045339
• Log P: 1.6406428
• 摩尔折射率: 123.6936 cm^3
• 极化性: 43.57621 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: 2.27
• LOG S: -2.89
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6