2-[3-(4-fluorophenoxymethyl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 680309
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: c1(n(nc(n1)COc1ccc(F)cc1)CC(=O)O)CN1C(=O)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(n(n1)CC(=O)O)CN1CCCCCC1=O
• InChI: InChI=1S/C18H21FN4O4/c19-13-5-7-14(8-6-13)27-12-15-20-16(23(21-15)11-18(25)26)10-22-9-3-1-2-4-17(22)24/h5-8H,1-4,9-12H2,(H,25,26)
• InChIKey: CJGWLAIVYBHPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(4-fluorophenoxymethyl)-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-[(4-fluorophenoxy)methyl]-5-[(2-oxoazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3912518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3189337
• LogD (pH = 7.4): -1.670753
• Log P: 1.7799356
• 摩尔折射率: 105.2612 cm^3
• 极化性: 35.747982 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7