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

• ChemBase编号: 372649
• 分子式: C27H29FN2O4
• 平均质量: 464.5285632
• 单一同位素质量: 464.21113564
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)Cc1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C27H29FN2O4/c1-32-25-9-6-21(13-26(25)34-19-23-10-12-33-18-23)16-30(17-22-3-2-11-29-15-22)27(31)14-20-4-7-24(28)8-5-20/h2-9,11,13,15,23H,10,12,14,16-19H2,1H3
• InChIKey: IHBLPGXKSDKYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2565496
• LogD (pH = 7.4): 3.3278022
• Log P: 3.3288116
• 摩尔折射率: 127.786 cm^3
• 极化性: 49.212166 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.55
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9