1-[2-(furan-2-yl)azepan-1-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 739108
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C(c3occc3)CCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-21-22-23-25(15)17-10-8-16(9-11-17)14-20(26)24-12-4-2-3-6-18(24)19-7-5-13-27-19/h5,7-11,13,18H,2-4,6,12,14H2,1H3
• InChIKey: VVVMOEIDHUVICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)azepan-1-yl]-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)azepan-1-yl]-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 2-(2-furyl)-1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5513139
• LogD (pH = 7.4): 2.5513144
• Log P: 2.5513144
• 摩尔折射率: 103.7735 cm^3
• 极化性: 39.089237 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4