N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 218962
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(cc(o1)CCC(=O)NCCc1c[nH]c2c1cccc2)OC
• Canonical SMILES: COc1noc(c1)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c1-22-17-10-13(23-20-17)6-7-16(21)18-9-8-12-11-19-15-5-3-2-4-14(12)15/h2-5,10-11,19H,6-9H2,1H3,(H,18,21)
• InChIKey: KZBYSJGXMMIMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide

登记号

• PubChem SID: 164274872
• PubChem CID: 16408897

理论计算性质

• Acid pKa: 15.14445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1496177
• LogD (pH = 7.4): 2.149618
• Log P: 2.149618
• 摩尔折射率: 87.3898 cm^3
• 极化性: 34.034763 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds