N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide

• ChemBase编号: 616303
• 分子式: C15H19FN6O3
• 平均质量: 350.3481632
• 单一同位素质量: 350.15026672
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2cc(F)ccc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H19FN6O3/c1-24-7-6-22-14(18-19-20-22)13-10-21(5-8-25-13)15(23)17-12-4-2-3-11(16)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,17,23)
• InChIKey: FYLFNMGKSLDNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carboxamide
• 别名: N-(3-fluorophenyl)-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.847409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59105045
• LogD (pH = 7.4): 0.591049
• Log P: 0.5910505
• 摩尔折射率: 100.887 cm^3
• 极化性: 32.48978 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.98
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5