N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 372640
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCc1nc(no1)COC)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C17H20N4O3/c1-11-5-4-6-12-9-13(21(2)16(11)12)17(22)18-8-7-15-19-14(10-23-3)20-24-15/h4-6,9H,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: CZFBJCVNQNVVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,7-dimethylindole-2-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.098755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9025533
• LogD (pH = 7.4): 1.9025533
• Log P: 1.9025533
• 摩尔折射率: 91.2679 cm^3
• 极化性: 34.661198 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.43
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6