N-(3-fluoro-4-methylphenyl)-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 653221
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: n1nn(cn1)CCC(=O)N1C(CC(=O)Nc2cc(c(cc2)C)F)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCn1cnnn1)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H21FN6O3/c1-12-2-3-13(8-15(12)18)20-16(25)9-14-10-27-7-6-24(14)17(26)4-5-23-11-19-21-22-23/h2-3,8,11,14H,4-7,9-10H2,1H3,(H,20,25)
• InChIKey: GDJRVZZQCFXUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-2-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-2-{4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-(3-fluoro-4-methylphenyl)-2-{4-[3-(1H-tetrazol-1-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.927723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.354805
• LogD (pH = 7.4): 0.35480502
• Log P: 0.35480514
• 摩尔折射率: 108.9978 cm^3
• 极化性: 35.533627 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6