4-{3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 576372
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCc1c(non1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C17H18N4O5/c1-21-13-6-5-11(25-2)8-10(13)9-14(21)16(22)18-7-3-4-12-15(17(23)24)20-26-19-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,22)(H,23,24)
• InChIKey: AVLOBERLCCTSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(5-methoxy-1-methylindol-2-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7278223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6757044
• LogD (pH = 7.4): -2.1978242
• Log P: 1.0962275
• 摩尔折射率: 93.1566 cm^3
• 极化性: 35.302998 Å^3
• 极化表面积: 119.48 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: 7
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 119.48 Å^2
• 可自由旋转的化学键: 7