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

• ChemBase编号: 620657
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NC(C2=CCCCC2)C)cc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H23N5O/c1-13(16-6-4-3-5-7-16)19-18(24)12-15-8-10-17(11-9-15)23-14(2)20-21-22-23/h6,8-11,13H,3-5,7,12H2,1-2H3,(H,19,24)
• InChIKey: MOEGLOIATCDOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.391449
• LogD (pH = 7.4): 2.3914492
• Log P: 2.3914492
• 摩尔折射率: 96.3969 cm^3
• 极化性: 36.06919 Å^3
• 极化表面积: 72.7 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: 2.56
• LOG S: -3.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5