(1s,4s)-N-ethyl-4-hydroxy-N-(2-phenoxyethyl)cyclohexane-1-carboxamide

• ChemBase编号: 529878
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(N(CCOc1ccccc1)CC)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CCOc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-2-18(12-13-21-16-6-4-3-5-7-16)17(20)14-8-10-15(19)11-9-14/h3-7,14-15,19H,2,8-13H2,1H3/t14-,15+
• InChIKey: RHIMOWYKFPVDEL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-ethyl-4-hydroxy-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-ethyl-4-hydroxy-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
• 别名: cis-N-ethyl-4-hydroxy-N-(2-phenoxyethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1447043
• LogD (pH = 7.4): 2.144705
• Log P: 2.144705
• 摩尔折射率: 82.4318 cm^3
• 极化性: 32.360542 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6