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

• ChemBase编号: 226408
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1c[nH]c2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H21N3O2S/c1-4-15-17(24-11(2)21-15)18(22)19-8-7-12-10-20-16-6-5-13(23-3)9-14(12)16/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,19,22)
• InChIKey: MQVBTJCVPLJIDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282318
• PubChem CID: 71692349

理论计算性质

• Acid pKa: 13.888743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7479093
• LogD (pH = 7.4): 2.747989
• Log P: 2.7479901
• 摩尔折射率: 95.602 cm^3
• 极化性: 37.303223 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 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