2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase编号: 486495
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H32N6O2/c1-17(2)29-19-9-7-18(8-10-19)11-12-22-21(28)16-27-20(23-24-25-27)15-26-13-5-3-4-6-14-26/h7-10,17H,3-6,11-16H2,1-2H3,(H,22,28)
• InChIKey: RHJYWCLTVOAWET-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-[4-(propan-2-yloxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4-isopropoxyphenyl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-isopropoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.244749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97241294
• LogD (pH = 7.4): 2.1087327
• Log P: 2.1857724
• 摩尔折射率: 125.949 cm^3
• 极化性: 43.45445 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.54
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8