N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 547196
• 分子式: C30H29FN2O4
• 平均质量: 500.5606632
• 单一同位素质量: 500.21113564
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C30H29FN2O4/c1-35-28-17-25(18-29(19-28)36-2)30(34)33(20-23-10-13-32-14-11-23)21-24-4-3-5-27(16-24)37-15-12-22-6-8-26(31)9-7-22/h3-11,13-14,16-19H,12,15,20-21H2,1-2H3
• InChIKey: YRIOFRCWQFKHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-3,5-dimethoxy-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0757375
• LogD (pH = 7.4): 5.183715
• Log P: 5.1853347
• 摩尔折射率: 140.9717 cm^3
• 极化性: 53.688793 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -6.6
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9