N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-fluoro-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 703675
• 分子式: C27H27FN2O2
• 平均质量: 430.5138832
• 单一同位素质量: 430.20565633
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C27H27FN2O2/c28-25-8-4-7-24(17-25)27(31)30(19-22-13-15-29-16-14-22)18-21-9-11-26(12-10-21)32-20-23-5-2-1-3-6-23/h1-2,4,7-17,23H,3,5-6,18-20H2
• InChIKey: HXXNMHAKIAQLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-fluoro-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-fluoro-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-3-fluoro-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.130307
• LogD (pH = 7.4): 5.238285
• Log P: 5.2399044
• 摩尔折射率: 125.5393 cm^3
• 极化性: 47.371418 Å^3
• 极化表面积: 42.43 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: 4.75
• LOG S: -6.51
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8