N-(1H-indol-5-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 666657
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(onc1COC)CC1CN(C(=O)Nc2cc3c([nH]cc3)cc2)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H21N5O4/c1-25-11-16-21-17(27-22-16)9-14-10-23(6-7-26-14)18(24)20-13-2-3-15-12(8-13)4-5-19-15/h2-5,8,14,19H,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: JULBMRHHDHPJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5771859
• LogD (pH = 7.4): 1.5771852
• Log P: 1.5771859
• 摩尔折射率: 99.5552 cm^3
• 极化性: 37.985577 Å^3
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.11
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 5