5-(2-methoxy-4-methylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 745348
• 分子式: C20H18F3N3O4
• 平均质量: 421.3698296
• 单一同位素质量: 421.12494073
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H18F3N3O4/c1-12-5-6-16(17(8-12)28-2)29-11-14-9-15(26-30-14)19(27)25-18(20(21,22)23)13-4-3-7-24-10-13/h3-10,18H,11H2,1-2H3,(H,25,27)
• InChIKey: ZXLSXKZJILGQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.121662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.101123
• LogD (pH = 7.4): 3.1613288
• Log P: 3.162175
• 摩尔折射率: 101.1368 cm^3
• 极化性: 37.33643 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.57
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6