N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 367676
• 分子式: C26H32FNO3
• 平均质量: 425.5355832
• 单一同位素质量: 425.23662211
• SMILES: N(C(=O)C1CCCCC1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)C1CCCCC1)CC1CCCO1
• InChI: InChI=1S/C26H32FNO3/c27-23-9-4-6-21(16-23)19-31-24-13-11-20(12-14-24)17-28(18-25-10-5-15-30-25)26(29)22-7-2-1-3-8-22/h4,6,9,11-14,16,22,25H,1-3,5,7-8,10,15,17-19H2
• InChIKey: PUFJJQYJOZSOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.383131
• LogD (pH = 7.4): 5.383132
• Log P: 5.383132
• 摩尔折射率: 119.621 cm^3
• 极化性: 46.465855 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.73
• LOG S: -5.96
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8