2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 385548
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: c1(CC(=O)N(Cc2cnccc2)Cc2cc(OCC3COCC3)c(cc2)OC)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1OCC1CCOC1)CN(C(=O)Cc1c(C)noc1C)Cc1cccnc1
• InChI: InChI=1S/C26H31N3O5/c1-18-23(19(2)34-28-18)12-26(30)29(15-21-5-4-9-27-13-21)14-20-6-7-24(31-3)25(11-20)33-17-22-8-10-32-16-22/h4-7,9,11,13,22H,8,10,12,14-17H2,1-3H3
• InChIKey: XJOQTVPPAUCQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8092772
• LogD (pH = 7.4): 1.8805766
• Log P: 1.8815867
• 摩尔折射率: 128.7528 cm^3
• 极化性: 49.080154 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: -3.43
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 9