2-{1-benzyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 430804
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nn(c1CCN1C(=O)CCCCC1)Cc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H25N5O2/c20-16(25)13-17-21-18(10-12-23-11-6-2-5-9-19(23)26)24(22-17)14-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H2,20,25)
• InChIKey: NGUODVHQKODHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-benzyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-benzyl-5-[2-(2-oxoazepan-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.615315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.575272
• LogD (pH = 7.4): 1.5752952
• Log P: 1.5752954
• 摩尔折射率: 110.4764 cm^3
• 极化性: 37.723476 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7