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

• ChemBase编号: 458977
• 分子式: C28H25FN2O2
• 平均质量: 440.5087032
• 单一同位素质量: 440.19000627
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C28H25FN2O2/c1-21-5-9-25(10-6-21)28(32)31(19-23-13-15-30-16-14-23)18-22-7-11-27(12-8-22)33-20-24-3-2-4-26(29)17-24/h2-17H,18-20H2,1H3
• InChIKey: CAWMHMZOJTUEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-methyl-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): 5.61584
• LogD (pH = 7.4): 5.723818
• Log P: 5.725437
• 摩尔折射率: 128.3315 cm^3
• 极化性: 48.647995 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: 4.77
• LOG S: -6.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8