4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 616959
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(C(F)(F)F)OCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O2/c1-10-19-20-21-23(10)8-11-2-4-12(5-3-11)14(24)22-6-7-25-13(9-22)15(16,17)18/h2-5,13H,6-9H2,1H3
• InChIKey: SKAVRASVROYVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2946042
• LogD (pH = 7.4): 1.2946048
• Log P: 1.2946048
• 摩尔折射率: 95.6545 cm^3
• 极化性: 30.035671 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4