1-(1-ethyl-2-methyl-1H-indol-5-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 377429
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(cc2c1ccc(NC(=O)NCCc1nc(no1)COC)c2)C)CC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc2c(c1)cc(n2CC)C
• InChI: InChI=1S/C18H23N5O3/c1-4-23-12(2)9-13-10-14(5-6-15(13)23)20-18(24)19-8-7-17-21-16(11-25-3)22-26-17/h5-6,9-10H,4,7-8,11H2,1-3H3,(H2,19,20,24)
• InChIKey: LJUPGBFTRMPESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2-methyl-1H-indol-5-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 1-(1-ethyl-2-methylindol-5-yl)-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.351248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.315376
• LogD (pH = 7.4): 2.3153756
• Log P: 2.315376
• 摩尔折射率: 100.7088 cm^3
• 极化性: 37.83425 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7