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

• ChemBase编号: 694761
• 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)C)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C26H28N2O4/c1-19-5-8-22(9-6-19)26(29)28(17-21-4-3-12-27-15-21)16-20-7-10-24(25(14-20)30-2)32-23-11-13-31-18-23/h3-10,12,14-15,23H,11,13,16-18H2,1-2H3
• InChIKey: PYDUNFPNURZWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5295658
• LogD (pH = 7.4): 3.600808
• Log P: 3.6018174
• 摩尔折射率: 123.5758 cm^3
• 极化性: 47.4139 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7