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

• ChemBase编号: 357216
• 分子式: C28H25FN2O3
• 平均质量: 456.5081032
• 单一同位素质量: 456.18492089
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C28H25FN2O3/c1-33-26-11-7-24(8-12-26)28(32)31(19-22-13-15-30-16-14-22)18-21-5-9-27(10-6-21)34-20-23-3-2-4-25(29)17-23/h2-17H,18-20H2,1H3
• InChIKey: VUOMVRZKMGFTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-4-methoxy-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9447474
• LogD (pH = 7.4): 5.052725
• Log P: 5.0543447
• 摩尔折射率: 129.7535 cm^3
• 极化性: 49.39824 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8