3-[(2-fluorophenyl)formamido]-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

• ChemBase编号: 817289
• 分子式: C17H22FN5O3
• 平均质量: 363.3866832
• 单一同位素质量: 363.17066781
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C17H22FN5O3/c1-12(16-22-20-11-23(16)9-10-26-2)21-15(24)7-8-19-17(25)13-5-3-4-6-14(13)18/h3-6,11-12H,7-10H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: MUIDROAFAJZBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}propanamide
• 别名: 2-fluoro-N-[3-({1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.142683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21393143
• LogD (pH = 7.4): -0.21383202
• Log P: -0.2138237
• 摩尔折射率: 95.2971 cm^3
• 极化性: 35.033974 Å^3
• 极化表面积: 98.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.16
• 极化表面积: 98.14 Å^2