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

• ChemBase编号: 560786
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)Cn2nc(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H20ClN3O3/c1-14-5-6-25(23-14)13-20(27)24-7-8-28-21-17(12-24)9-16(11-19(21)26)15-3-2-4-18(22)10-15/h2-6,9-11,26H,7-8,12-13H2,1H3
• InChIKey: FDIRWXBAJCIYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9929338
• LogD (pH = 7.4): 2.991368
• Log P: 2.9938505
• 摩尔折射率: 118.2818 cm^3
• 极化性: 42.261288 Å^3
• 极化表面积: 67.59 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: 3.09
• LOG S: -4.74
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3