N-cyclopropyl-4-(3-fluorophenyl)-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 319126
• 分子式: C28H28FNO3
• 平均质量: 445.5252232
• 单一同位素质量: 445.20532198
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(C1CC1)Cc1cc(OCC2OCCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C28H28FNO3/c29-24-6-2-5-23(17-24)21-9-11-22(12-10-21)28(31)30(25-13-14-25)18-20-4-1-7-26(16-20)33-19-27-8-3-15-32-27/h1-2,4-7,9-12,16-17,25,27H,3,8,13-15,18-19H2
• InChIKey: LZSBDGFUIHOQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-fluorophenyl)-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-fluorophenyl)-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-3'-fluoro-N-[3-(tetrahydro-2-furanylmethoxy)benzyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5121207
• LogD (pH = 7.4): 5.5121207
• Log P: 5.5121207
• 摩尔折射率: 126.8241 cm^3
• 极化性: 49.83314 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: 5.47
• LOG S: -6.54
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8