N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 408537
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1n[nH]c(n1)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cc1nnn[nH]1
• InChI: InChI=1S/C14H16N6O/c1-19(14(21)10-13-15-17-18-16-13)8-9-20-7-6-11-4-2-3-5-12(11)20/h2-7H,8-10H2,1H3,(H,15,16,17,18)
• InChIKey: XUZHDHZVEAVZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 4.250315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10787876
• LogD (pH = 7.4): -0.59074813
• Log P: 1.0088973
• 摩尔折射率: 80.7912 cm^3
• 极化性: 30.600742 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5