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

• ChemBase编号: 656919
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(nc(no1)CCN1CCN(CC1)C)C1N(C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)CCc1noc(n1)C1CCCCCN1C
• InChI: InChI=1S/C16H29N5O/c1-19-10-12-21(13-11-19)9-7-15-17-16(22-18-15)14-6-4-3-5-8-20(14)2/h14H,3-13H2,1-2H3
• InChIKey: CKUDUZHZQUGGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.841562
• LogD (pH = 7.4): 0.585405
• Log P: 1.7027525
• 摩尔折射率: 89.835 cm^3
• 极化性: 34.259052 Å^3
• 极化表面积: 48.64 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: 0.49
• LOG S: -0.85
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4