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

• ChemBase编号: 775939
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nonc1CCCNC(=O)C1N(Cc2c(C1)cccc2)C)C(=O)O
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-21-10-12-6-3-2-5-11(12)9-14(21)16(22)18-8-4-7-13-15(17(23)24)20-25-19-13/h2-3,5-6,14H,4,7-10H2,1H3,(H,18,22)(H,23,24)
• InChIKey: ZGXRNSDTIGFBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7276225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6282812
• LogD (pH = 7.4): -2.000242
• Log P: -1.6347337
• 摩尔折射率: 91.2587 cm^3
• 极化性: 34.190125 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6