N-[3-(1H-indol-1-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 520909
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H19N3O2/c1-12-16(22-13(2)19-12)17(21)18-9-5-10-20-11-8-14-6-3-4-7-15(14)20/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,18,21)
• InChIKey: HEYFYBQOBQBLHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3480073
• LogD (pH = 7.4): 1.3480082
• Log P: 1.3480083
• 摩尔折射率: 84.5898 cm^3
• 极化性: 32.995663 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5