3-chloro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 440989
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(c(cc1)OC)Cl)C)c1ccncc1
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H16ClN3O3/c1-22(18(23)13-3-4-17(24-2)15(19)9-13)11-14-10-16(21-25-14)12-5-7-20-8-6-12/h3-10H,11H2,1-2H3
• InChIKey: JYJBFGWLEYWCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-4-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 3-chloro-4-methoxy-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.537241
• LogD (pH = 7.4): 2.5419738
• Log P: 2.5420346
• 摩尔折射率: 94.7372 cm^3
• 极化性: 36.889072 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: 1.56
• LOG S: -3.14
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5