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

• ChemBase编号: 219058
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(cc(o1)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)OC
• Canonical SMILES: COc1noc(c1)CCC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H21N3O4/c1-23-13-3-5-16-15(9-13)12(11-20-16)7-8-19-17(22)6-4-14-10-18(24-2)21-25-14/h3,5,9-11,20H,4,6-8H2,1-2H3,(H,19,22)
• InChIKey: HJICTMDOHIRZDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274968
• PubChem CID: 16408982

理论计算性质

• Acid pKa: 15.0428915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9919465
• LogD (pH = 7.4): 1.9919466
• Log P: 1.9919466
• 摩尔折射率: 93.853 cm^3
• 极化性: 36.558754 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 8
• 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