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

• ChemBase编号: 725582
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(nn(cc1)CC)C(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O3/c1-3-25-9-8-19(23-25)22(27)24-10-11-28-21-18(14-24)12-17(13-20(21)26)16-6-4-15(2)5-7-16/h4-9,12-13,26H,3,10-11,14H2,1-2H3
• InChIKey: SMISUOQULBTOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6940832
• LogD (pH = 7.4): 3.6917002
• Log P: 3.694115
• 摩尔折射率: 119.4749 cm^3
• 极化性: 41.953346 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: 1.37
• LOG S: -3.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3