N-(cyclohex-1-en-1-ylmethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 612505
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2=CCCCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H19N5O/c1-21-19-15(18-20-21)13-7-9-14(10-8-13)16(22)17-11-12-5-3-2-4-6-12/h5,7-10H,2-4,6,11H2,1H3,(H,17,22)
• InChIKey: OLYHMOQXIMCCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.258957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9169276
• LogD (pH = 7.4): 2.9169276
• Log P: 2.9169276
• 摩尔折射率: 109.1293 cm^3
• 极化性: 32.17379 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4