2-[3-(4-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 538855
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c2)c2ccc(cc2)OC)C2CC(C1)CC2
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C21H21N5O2/c1-28-20-6-3-15(4-7-20)16-9-17(11-19(10-16)26-13-22-23-24-26)21(27)25-12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18H,2,5,8,12H2,1H3
• InChIKey: GTUAQLHRCAIUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-[3-(4-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-{[4'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5997896
• LogD (pH = 7.4): 2.5997899
• Log P: 2.5997899
• 摩尔折射率: 108.0163 cm^3
• 极化性: 41.541782 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.54
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3