2-butyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 345969
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-3-7-13-11-24(10-12-6-4-5-8-15(12)26-13)17(25)14-9-16(23-22-14)18(19,20)21/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,22,23)
• InChIKey: ZACIUZFKZCFVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-butyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-butyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 8.331835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9820101
• LogD (pH = 7.4): 3.9358232
• Log P: 3.9826338
• 摩尔折射率: 91.348 cm^3
• 极化性: 33.548878 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2