4-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 643250
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCn1nccc1C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1nccc1C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-5-3-4-6-20(16)18-13-19-15-24(9-10-25-17(2)7-8-23-25)11-12-27-22(19)21(26)14-18/h3-8,13-14,26H,9-12,15H2,1-2H3
• InChIKey: DVDWDUGDSZRJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-[2-(5-methylpyrazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.648013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1507921
• LogD (pH = 7.4): 3.6488013
• Log P: 3.87167
• 摩尔折射率: 119.3953 cm^3
• 极化性: 42.43203 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.94
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4