1-[7-(5-chloro-2-methoxyphenyl)-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: 376701
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: n1(CC(=O)N2Cc3c(c(cc(c4c(ccc(c4)Cl)OC)c3)OC)OCC2)nccc1C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nccc1C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H24ClN3O4/c1-15-6-7-25-27(15)14-22(28)26-8-9-31-23-17(13-26)10-16(11-21(23)30-3)19-12-18(24)4-5-20(19)29-2/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: ODVAGRHNNAYEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 7-(5-chloro-2-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0499415
• LogD (pH = 7.4): 3.0502603
• Log P: 3.0502644
• 摩尔折射率: 129.7855 cm^3
• 极化性: 46.69736 Å^3
• 极化表面积: 65.82 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: 3.87
• LOG S: -5.04
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3