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

• ChemBase编号: 369623
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)Cn1nnnc1CN1CCCCCC1)OC
• InChI: InChI=1S/C19H28N6O3/c1-27-16-7-8-17(28-2)15(11-16)12-20-19(26)14-25-18(21-22-23-25)13-24-9-5-3-4-6-10-24/h7-8,11H,3-6,9-10,12-14H2,1-2H3,(H,20,26)
• InChIKey: AIWMOSAZZKSXPI-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-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2,5-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.791021
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24730235
• LogD (pH = 7.4): 0.88901734
• Log P: 0.96605706
• 摩尔折射率: 118.4898 cm^3
• 极化性: 40.47438 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.86
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6