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

• ChemBase编号: 441068
• 分子式: C30H29FN2O4
• 平均质量: 500.5606632
• 单一同位素质量: 500.21113564
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C30H29FN2O4/c1-35-28-8-4-7-27(29(28)36-2)30(34)33(20-23-13-16-32-17-14-23)21-24-5-3-6-26(19-24)37-18-15-22-9-11-25(31)12-10-22/h3-14,16-17,19H,15,18,20-21H2,1-2H3
• InChIKey: STYOPGFXNRSUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,3-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,3-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2,3-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: 53.692364 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: 4.49
• LOG S: -6.12
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9