5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 559721
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)COc1cncc(c1)Cl)C
• InChI: InChI=1S/C20H20ClN3O3/c1-3-14-4-6-15(7-5-14)12-24(2)20(25)19-9-18(27-23-19)13-26-17-8-16(21)10-22-11-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: RPIBIGSQUJJGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(4-ethylphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-(4-ethylbenzyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5762775
• LogD (pH = 7.4): 3.5772598
• Log P: 3.5772724
• 摩尔折射率: 103.8558 cm^3
• 极化性: 39.166164 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.58
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6