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

• ChemBase编号: 644816
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(ncoc1C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1ncoc1C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C16H17N3O2/c1-12-15(18-11-21-12)16(20)17-8-4-9-19-10-7-13-5-2-3-6-14(13)19/h2-3,5-7,10-11H,4,8-9H2,1H3,(H,17,20)
• InChIKey: CVYPIVALYTWHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7589839
• LogD (pH = 7.4): 1.7589839
• Log P: 1.7589839
• 摩尔折射率: 80.4578 cm^3
• 极化性: 31.23075 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: 1.97
• LOG S: -2.95
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5