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

• ChemBase编号: 686666
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(c2c(CO)cccc2)cc1)C
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-18(15(2)27-24-14)8-5-11-22-21(26)16-9-10-20(23-12-16)19-7-4-3-6-17(19)13-25/h3-4,6-7,9-10,12,25H,5,8,11,13H2,1-2H3,(H,22,26)
• InChIKey: XLJSCEMHEQGGRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.248182
• LogD (pH = 7.4): 2.2487876
• Log P: 2.2487955
• 摩尔折射率: 104.6081 cm^3
• 极化性: 40.290947 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7