4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 703698
• 分子式: C27H25N3O3S
• 平均质量: 471.5707
• 单一同位素质量: 471.16166268
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3c4Oc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C27H25N3O3S/c1-17-20(14-28-29(17)2)16-30-10-11-32-26-19(15-30)12-18(13-22(26)31)21-6-5-9-25-27(21)33-23-7-3-4-8-24(23)34-25/h3-9,12-14,31H,10-11,15-16H2,1-2H3
• InChIKey: JKHHIZNCUKRWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.578143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7064645
• LogD (pH = 7.4): 4.902277
• Log P: 4.996792
• 摩尔折射率: 147.7446 cm^3
• 极化性: 53.297104 Å^3
• 极化表面积: 59.75 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: 6
• 质子供体: 1
• Log P: 5.64
• LOG S: -6.46
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3