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

• ChemBase编号: 670063
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H23N3O2S/c1-3-16-10-17(22-21-16)12-23-6-7-25-20-15(11-23)8-14(9-18(20)24)19-5-4-13(2)26-19/h4-5,8-10,24H,3,6-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: PGDLMLQIBDXGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5622344
• LogD (pH = 7.4): 4.114777
• Log P: 4.1326795
• 摩尔折射率: 105.5541 cm^3
• 极化性: 41.13124 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.64
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4