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

• ChemBase编号: 462582
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C26H28N2O4/c1-30-24-10-8-22(9-11-24)26(29)28(17-23-6-2-3-13-27-23)16-20-5-4-7-25(15-20)32-19-21-12-14-31-18-21/h2-11,13,15,21H,12,14,16-19H2,1H3
• InChIKey: ZLUVBQRZSBYBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2697568
• LogD (pH = 7.4): 3.2871892
• Log P: 3.2874162
• 摩尔折射率: 122.996 cm^3
• 极化性: 47.490177 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.39
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8