N-[1-(cyclohex-1-en-1-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 654286
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(C2=CCCCC2)C)cc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H21N5O/c1-13(15-5-3-2-4-6-15)19-17(23)16-9-7-14(8-10-16)11-22-12-18-20-21-22/h5,7-10,12-13H,2-4,6,11H2,1H3,(H,19,23)
• InChIKey: BPIUAEWALKTPHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3547335
• LogD (pH = 7.4): 2.3547337
• Log P: 2.3547337
• 摩尔折射率: 103.0591 cm^3
• 极化性: 33.343643 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: 2.82
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5