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

• ChemBase编号: 374181
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(C(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]c2c1cccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C22H22N4O2/c1-14-17(15(2)28-26-14)7-5-11-23-22(27)16-9-10-21(24-12-16)19-13-25-20-8-4-3-6-18(19)20/h3-4,6,8-10,12-13,25H,5,7,11H2,1-2H3,(H,23,27)
• InChIKey: AOESBTJTXOAPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1143553
• LogD (pH = 7.4): 3.1149
• Log P: 3.1149073
• 摩尔折射率: 108.8787 cm^3
• 极化性: 43.068428 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.59
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6