1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 704023
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)OC)OCC2)nccc1C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nccc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-15-6-7-24-26(15)14-21(27)25-8-9-29-22-18(13-25)10-17(12-20(22)28-2)16-4-3-5-19(23)11-16/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: WINRIIQNYKHNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.207613
• LogD (pH = 7.4): 3.2079318
• Log P: 3.2079358
• 摩尔折射率: 123.3223 cm^3
• 极化性: 44.174397 Å^3
• 极化表面积: 56.59 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: 4.37
• LOG S: -5.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3