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

• ChemBase编号: 226109
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(onc1C)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1c(C)noc1C)c[nH]2
• InChI: InChI=1S/C17H19N3O3/c1-10-16(11(2)23-20-10)17(21)18-7-6-12-9-19-15-5-4-13(22-3)8-14(12)15/h4-5,8-9,19H,6-7H2,1-3H3,(H,18,21)
• InChIKey: OHIRFSFCUOMEDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282019
• PubChem CID: 71692086

理论计算性质

• Acid pKa: 13.339597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6972547
• LogD (pH = 7.4): 1.6972636
• Log P: 1.6972641
• 摩尔折射率: 88.1336 cm^3
• 极化性: 33.66883 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5
• 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