N-cyclohexyl-2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]butanamide

• ChemBase编号: 692158
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(noc1CN(C(C(=O)NC1CCCCC1)CC)C)c1ncccc1
• Canonical SMILES: CCC(N(Cc1onc(n1)c1ccccn1)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-3-16(19(25)21-14-9-5-4-6-10-14)24(2)13-17-22-18(23-26-17)15-11-7-8-12-20-15/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: QIOVGARYURATKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]butanamide
• IUPAC传统名: N-cyclohexyl-2-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]butanamide
• 别名: N-cyclohexyl-2-{methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}butanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.77

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.990767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.324139
• LogD (pH = 7.4): 3.0575712
• Log P: 3.0827487
• 摩尔折射率: 110.2616 cm^3
• 极化性: 38.936268 Å^3
• 极化表面积: 84.15 Å^2