N-cyclohexyl-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide

• ChemBase编号: 547814
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(NC1CCCCC1)CCNCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H28N2O2/c21-17(13-15-7-3-1-4-8-15)14-19-12-11-18(22)20-16-9-5-2-6-10-16/h1,3-4,7-8,16-17,19,21H,2,5-6,9-14H2,(H,20,22)
• InChIKey: RIVWYXAQLJXOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide
• 别名: N-cyclohexyl-3-[(2-hydroxy-3-phenylpropyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.756539
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9445824
• LogD (pH = 7.4): 0.48047554
• Log P: 2.120921
• 摩尔折射率: 88.5406 cm^3
• 极化性: 34.976494 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8