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

• ChemBase编号: 639306
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-5-3-4-6-19(15)17-9-18-14-24(13-16-11-22-23(2)12-16)7-8-26-21(18)20(25)10-17/h3-6,9-12,25H,7-8,13-14H2,1-2H3
• InChIKey: TWIYGJSPJCOERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.66
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25

JChem

• 摩尔折射率: 114.7692 cm^3
• 极化性: 40.663536 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.646265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4137595
• LogD (pH = 7.4): 3.5206828
• Log P: 3.594861