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

• ChemBase编号: 587325
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13-3-4-18(25-13)15-7-16-12-22(11-14-9-20-21(2)10-14)5-6-24-19(16)17(23)8-15/h3-4,7-10,23H,5-6,11-12H2,1-2H3
• InChIKey: MTHRAUHDAAFBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methyl-1H-pyrazol-4-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: 9.522998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5287237
• LogD (pH = 7.4): 3.4570477
• Log P: 3.5044484
• 摩尔折射率: 111.6742 cm^3
• 极化性: 39.28754 Å^3
• 极化表面积: 50.52 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: 2.08
• LOG S: -2.56
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3