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

• ChemBase编号: 369713
• 分子式: C26H25F2NO3
• 平均质量: 437.4784064
• 单一同位素质量: 437.18025011
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C26H25F2NO3/c27-22-6-1-4-20(14-22)18-32-24-11-9-19(10-12-24)16-29(17-25-8-3-13-31-25)26(30)21-5-2-7-23(28)15-21/h1-2,4-7,9-12,14-15,25H,3,8,13,16-18H2
• InChIKey: FFWIVYDBXMKJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.266506
• LogD (pH = 7.4): 5.266506
• Log P: 5.266506
• 摩尔折射率: 119.3057 cm^3
• 极化性: 45.19761 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: 5.57
• LOG S: -6.5
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8