[1-(azepan-1-yl)propan-2-yl][(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 684350
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(onc1CNC(CN1CCCCCC1)C)C1CCCC1
• Canonical SMILES: CC(CN1CCCCCC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H30N4O/c1-14(13-21-10-6-2-3-7-11-21)18-12-16-19-17(22-20-16)15-8-4-5-9-15/h14-15,18H,2-13H2,1H3
• InChIKey: XHOIQCHTOHEGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(azepan-1-yl)propan-2-yl][(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: [1-(azepan-1-yl)propan-2-yl][(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: (2-azepan-1-yl-1-methylethyl)[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12900053
• LogD (pH = 7.4): 1.501249
• Log P: 3.1786368
• 摩尔折射率: 89.6556 cm^3
• 极化性: 34.572735 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.32
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6