6-(1-benzofuran-2-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 371767
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(oc2c(c1)cccc2)c1ncc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cc2c(o1)cccc2)NCCCc1c(C)onc1C
• InChI: InChI=1S/C22H21N3O3/c1-14-18(15(2)28-25-14)7-5-11-23-22(26)17-9-10-19(24-13-17)21-12-16-6-3-4-8-20(16)27-21/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,23,26)
• InChIKey: ATXCWROFCXQFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzofuran-2-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzofuran-2-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(1-benzofuran-2-yl)-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.667893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0952022
• LogD (pH = 7.4): 3.0952687
• Log P: 3.09527
• 摩尔折射率: 106.5108 cm^3
• 极化性: 42.235317 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.18
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6