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

• ChemBase编号: 704592
• 分子式: C27H28FNO3
• 平均质量: 433.5145232
• 单一同位素质量: 433.20532198
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccc(cc1)OCc1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C27H28FNO3/c1-20-7-11-23(12-8-20)27(30)29(18-26-6-3-15-31-26)17-21-9-13-25(14-10-21)32-19-22-4-2-5-24(28)16-22/h2,4-5,7-14,16,26H,3,6,15,17-19H2,1H3
• InChIKey: QDOSGGNGHPTCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-methyl-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): 5.6372256
• LogD (pH = 7.4): 5.6372256
• Log P: 5.6372256
• 摩尔折射率: 124.1305 cm^3
• 极化性: 47.283512 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: 5.85
• LOG S: -6.7
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8