N-cyclopentyl-2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)propanamide

• ChemBase编号: 648092
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1oc(cc1CNC(C(=O)NC1CCCC1)C)CC(C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C16H27N3O2/c1-11(2)8-15-9-14(19-21-15)10-17-12(3)16(20)18-13-6-4-5-7-13/h9,11-13,17H,4-8,10H2,1-3H3,(H,18,20)
• InChIKey: ALLDNKIBJUNTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)propanamide
• 别名: N-cyclopentyl-2-{[(5-isobutylisoxazol-3-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.784621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1014857
• LogD (pH = 7.4): 2.1829023
• Log P: 2.2494662
• 摩尔折射率: 82.7597 cm^3
• 极化性: 32.180077 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.14
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7