(1s,4s)-4-hydroxy-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}cyclohexane-1-carboxamide

• ChemBase编号: 705495
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)([C@@H]1CC[C@@H](CC1)O)NCCc1cc(OC(C)C)ccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C18H27NO3/c1-13(2)22-17-5-3-4-14(12-17)10-11-19-18(21)15-6-8-16(20)9-7-15/h3-5,12-13,15-16,20H,6-11H2,1-2H3,(H,19,21)/t15-,16+
• InChIKey: BXSDPWAWCZXXPX-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[2-(3-isopropoxyphenyl)ethyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[2-(3-isopropoxyphenyl)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.809194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5490172
• LogD (pH = 7.4): 2.5490174
• Log P: 2.5490174
• 摩尔折射率: 87.2325 cm^3
• 极化性: 34.198647 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.27
• LOG S: -3.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6