N-cyclohexyl-2-{[2-(4-hydroxyphenyl)ethyl]amino}butanamide

• ChemBase编号: 770953
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(NC1CCCCC1)C(NCCc1ccc(cc1)O)CC
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O2/c1-2-17(18(22)20-15-6-4-3-5-7-15)19-13-12-14-8-10-16(21)11-9-14/h8-11,15,17,19,21H,2-7,12-13H2,1H3,(H,20,22)
• InChIKey: FOFCXCPHRBZRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{[2-(4-hydroxyphenyl)ethyl]amino}butanamide
• IUPAC传统名: N-cyclohexyl-2-{[2-(4-hydroxyphenyl)ethyl]amino}butanamide
• 别名: N-cyclohexyl-2-{[2-(4-hydroxyphenyl)ethyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 10.278641
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.28912896
• LogD (pH = 7.4): 1.7958528
• Log P: 3.073523
• 摩尔折射率: 88.8775 cm^3
• 极化性: 34.96073 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -3.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7