N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-methylbenzamide

• ChemBase编号: 827567
• 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)(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C26H28N2O3/c1-19-6-9-21(10-7-19)26(29)28(23-11-12-23)18-20-8-13-24(30-2)25(17-20)31-16-14-22-5-3-4-15-27-22/h3-10,13,15,17,23H,11-12,14,16,18H2,1-2H3
• InChIKey: WCHOAFRQRAXZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-methylbenzamide
• IUPAC传统名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-4-methylbenzamide
• 别名: N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2966924
• LogD (pH = 7.4): 4.481631
• Log P: 4.48464
• 摩尔折射率: 121.3541 cm^3
• 极化性: 46.650997 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.55
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8