2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-cyclopentylpropanamide

• ChemBase编号: 858846
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: C(=O)(NC1CCCC1)C(NCCC1=CCCCC1)C
• Canonical SMILES: O=C(C(NCCC1=CCCCC1)C)NC1CCCC1
• InChI: InChI=1S/C16H28N2O/c1-13(16(19)18-15-9-5-6-10-15)17-12-11-14-7-3-2-4-8-14/h7,13,15,17H,2-6,8-12H2,1H3,(H,18,19)
• InChIKey: QOVAGYXJOGIKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-cyclopentylpropanamide
• IUPAC传统名: 2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N-cyclopentylpropanamide
• 别名: 2-[(2-cyclohex-1-en-1-ylethyl)amino]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.929794
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.375763
• LogD (pH = 7.4): 1.0283039
• Log P: 2.700623
• 摩尔折射率: 79.677 cm^3
• 极化性: 31.242338 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.87
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6