4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 440814
• 分子式: C27H23N3O4S
• 平均质量: 485.55422
• 单一同位素质量: 485.14092723
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3c4Oc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)C
• InChI: InChI=1S/C27H23N3O4S/c1-16-12-20(29(2)28-16)27(32)30-10-11-33-25-18(15-30)13-17(14-21(25)31)19-6-5-9-24-26(19)34-22-7-3-4-8-23(22)35-24/h3-9,12-14,31H,10-11,15H2,1-2H3
• InChIKey: UBEAFLKMSKJAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.575762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.205042
• LogD (pH = 7.4): 4.202328
• Log P: 4.2051973
• 摩尔折射率: 147.393 cm^3
• 极化性: 52.751476 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.59
• LOG S: -7.45
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2