1-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one

• ChemBase编号: 522169
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(noc1CN1C(=O)CCCCC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CN1CCCCCC1=O
• InChI: InChI=1S/C15H25N5O2/c1-18-7-9-19(10-8-18)11-13-16-14(22-17-13)12-20-6-4-2-3-5-15(20)21/h2-12H2,1H3
• InChIKey: YRWCELNXILLXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• IUPAC传统名: 1-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• 别名: 1-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6755054
• LogD (pH = 7.4): 0.017660206
• Log P: 0.4563141
• 摩尔折射率: 85.0158 cm^3
• 极化性: 32.208576 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.82
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4