2-(furan-2-yl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepane

• ChemBase编号: 858399
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C(c3occc3)CCCCC2)ccc1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H21N5O2/c1-14-20-21-22-24(14)16-8-5-7-15(13-16)19(25)23-11-4-2-3-9-17(23)18-10-6-12-26-18/h5-8,10,12-13,17H,2-4,9,11H2,1H3
• InChIKey: TUIDWVXIBHTTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepane
• IUPAC传统名: 2-(furan-2-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]azepane
• 别名: 2-(2-furyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5711486
• LogD (pH = 7.4): 2.5711489
• Log P: 2.5711489
• 摩尔折射率: 99.7221 cm^3
• 极化性: 37.039658 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.39
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3