4-benzyl-3-ethyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1,4-diazepan-5-one

• ChemBase编号: 724939
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)CCN(C(=O)CCCn2nnnc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C19H26N6O2/c1-2-17-14-23(18(26)9-6-11-24-15-20-21-22-24)12-10-19(27)25(17)13-16-7-4-3-5-8-16/h3-5,7-8,15,17H,2,6,9-14H2,1H3
• InChIKey: KGHBGURHAUQYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8442293
• LogD (pH = 7.4): 0.84422964
• Log P: 0.84422964
• 摩尔折射率: 114.6752 cm^3
• 极化性: 38.79831 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7