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

• ChemBase编号: 440368
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C26H28N2O4/c1-30-24-9-5-7-22(15-24)26(29)28(17-23-8-2-3-12-27-23)16-20-6-4-10-25(14-20)32-19-21-11-13-31-18-21/h2-10,12,14-15,21H,11,13,16-19H2,1H3
• InChIKey: RULLZIXARLUAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-methoxy-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-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: 47.490795 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: -5.04
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8