1-[(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 626108
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H22N6O2/c1-13(2)18-10-16(21-27-18)17-4-3-9-25(17)19(26)15-7-5-14(6-8-15)11-24-12-20-22-23-24/h5-8,10,12-13,17H,3-4,9,11H2,1-2H3
• InChIKey: BBPMXGBLTWACCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• 别名: 1-(4-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}benzyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2504768
• LogD (pH = 7.4): 2.250478
• Log P: 2.250478
• 摩尔折射率: 113.983 cm^3
• 极化性: 37.28265 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 2.01
• LOG S: -3.59
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5