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

• ChemBase编号: 428096
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(c2cnc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-13-17(14(2)27-24-13)5-4-10-21-20(25)16-6-8-18(22-12-16)15-7-9-19(26-3)23-11-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,25)
• InChIKey: WYKLBHHJLCYVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.234327
• LogD (pH = 7.4): 2.2352474
• Log P: 2.235259
• 摩尔折射率: 102.412 cm^3
• 极化性: 39.462887 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7