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

• ChemBase编号: 517286
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-15-9-16(2)27(25-15)14-22(28)26-7-8-30-23-19(13-26)10-18(12-21(23)29-3)17-5-4-6-20(24)11-17/h4-6,9-12H,7-8,13-14H2,1-3H3
• InChIKey: GIYAVPGYOGYYFZ-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-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): 3.3367884
• LogD (pH = 7.4): 3.3392742
• Log P: 3.3393059
• 摩尔折射率: 127.9138 cm^3
• 极化性: 45.935204 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: 4.59
• LOG S: -5.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3