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

• ChemBase编号: 363753
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H33N7O/c30-22(18-29-21(24-25-26-29)17-27-12-8-9-13-27)23-16-20(19-10-4-3-5-11-19)28-14-6-1-2-7-15-28/h3-5,10-11,20H,1-2,6-9,12-18H2,(H,23,30)
• InChIKey: OZMBFVPJIWUHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.326082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2586067
• LogD (pH = 7.4): 0.25198954
• Log P: 1.7656087
• 摩尔折射率: 130.7937 cm^3
• 极化性: 45.410076 Å^3
• 极化表面积: 79.18 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: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -1.44
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8