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

• ChemBase编号: 765732
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1n[nH]c(n1)CC(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: O=C(N(CC1CC1)CCC1=CCCCC1)Cc1nnn[nH]1
• InChI: InChI=1S/C15H23N5O/c21-15(10-14-16-18-19-17-14)20(11-13-6-7-13)9-8-12-4-2-1-3-5-12/h4,13H,1-3,5-11H2,(H,16,17,18,19)
• InChIKey: SZRULBUFQJBJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.250312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62385595
• LogD (pH = 7.4): 0.14098881
• Log P: 1.7406343
• 摩尔折射率: 83.934 cm^3
• 极化性: 30.699873 Å^3
• 极化表面积: 74.77 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: 1.39
• LOG S: -2.95
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7