N-({3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylcyclohexane-1-carboxamide

• ChemBase编号: 778802
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1CNC(=O)C1CCC(CC1)CC)CN(C)C
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCc1onc(n1)CN(C)C
• InChI: InChI=1S/C15H26N4O2/c1-4-11-5-7-12(8-6-11)15(20)16-9-14-17-13(18-21-14)10-19(2)3/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: WXNWVPMNKJJKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylcyclohexane-1-carboxamide
• IUPAC传统名: N-({3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylcyclohexane-1-carboxamide
• 别名: N-({3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.861992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5950685
• LogD (pH = 7.4): 2.0649967
• Log P: 2.0759413
• 摩尔折射率: 82.3235 cm^3
• 极化性: 31.398628 Å^3
• 极化表面积: 71.26 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: 1.71
• LOG S: -2.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6