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

• ChemBase编号: 369525
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C26H28N2O3/c1-20-8-10-23(11-9-20)26(29)28(17-24-6-2-3-13-27-24)16-21-5-4-7-25(15-21)31-19-22-12-14-30-18-22/h2-11,13,15,22H,12,14,16-19H2,1H3
• InChIKey: WZWCGOIWSHGSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9408493
• LogD (pH = 7.4): 3.9582818
• Log P: 3.958509
• 摩尔折射率: 121.574 cm^3
• 极化性: 46.74159 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.24
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8