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

• ChemBase编号: 754954
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c1-2-25-18(6-7-23-25)21(27)24-8-9-28-20-16(13-24)10-15(12-19(20)26)14-4-3-5-17(22)11-14/h3-7,10-12,26H,2,8-9,13H2,1H3
• InChIKey: KZXSZKCFRQPGDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.318844
• LogD (pH = 7.4): 3.3164175
• Log P: 3.318889
• 摩尔折射率: 119.488 cm^3
• 极化性: 42.053516 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: 1.48
• LOG S: -3.36
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3