3-fluoro-2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 789222
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H16FN3O3/c1-22(18(23)14-6-3-7-15(19)17(14)24-2)11-13-9-16(21-25-13)12-5-4-8-20-10-12/h3-10H,11H2,1-2H3
• InChIKey: JPYVMHUUCBALLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 3-fluoro-2-methoxy-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0646772
• LogD (pH = 7.4): 2.0804856
• Log P: 2.0806918
• 摩尔折射率: 90.1488 cm^3
• 极化性: 34.67345 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5