1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(furan-2-yl)azepane

• ChemBase编号: 679316
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(c2occc2)CCCCC1)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: C1CCN(C(CC1)c1ccco1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H29N3O/c1-2-9-18(19-10-6-12-24-19)23(11-5-1)15-17-14-21-20(22-17)13-16-7-3-4-8-16/h6,10,12,14,16,18H,1-5,7-9,11,13,15H2,(H,21,22)
• InChIKey: XAZCXBAYVMKELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(furan-2-yl)azepane
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(furan-2-yl)azepane
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(2-furyl)azepane

理论计算性质

JChem

• Acid pKa: 13.25897
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.511324
• LogD (pH = 7.4): 3.4795165
• Log P: 3.997666
• 摩尔折射率: 96.067 cm^3
• 极化性: 37.528725 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.44
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5