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

• ChemBase编号: 442581
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-9-7-22(8-10-3-4-11(24-2)5-13(10)25-9)15(23)12-6-14(21-20-12)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H,20,21)
• InChIKey: UVHAMRCHVPXOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-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: 8.331844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4126792
• LogD (pH = 7.4): 2.3664932
• Log P: 2.413303
• 摩尔折射率: 84.0852 cm^3
• 极化性: 30.678339 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.11
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 1