4-(1-ethyl-1H-pyrazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 489079
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-25-19(8-9-23-25)22(27)24-10-11-28-21-17(14-24)12-16(13-20(21)26)18-7-5-4-6-15(18)2/h4-9,12-13,26H,3,10-11,14H2,1-2H3
• InChIKey: RWZIFZRGRJESBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.228221
• LogD (pH = 7.4): 3.2258146
• Log P: 3.2282658
• 摩尔折射率: 119.7244 cm^3
• 极化性: 41.951553 Å^3
• 极化表面积: 67.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 67.59 Å^2