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

• ChemBase编号: 458627
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H25N3O3/c1-4-26-14-20(16(3)24-26)23(28)25-9-10-29-22-19(13-25)11-18(12-21(22)27)17-7-5-15(2)6-8-17/h5-8,11-12,14,27H,4,9-10,13H2,1-3H3
• InChIKey: WIEMEMXIJICEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.45

JChem

• 摩尔折射率: 124.4384 cm^3
• 极化性: 43.711445 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
• Acid pKa: 9.6507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4394698
• LogD (pH = 7.4): 3.4372184
• Log P: 3.4396348