1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 846248
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)Cn2nccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)Cn1cccn1
• InChI: InChI=1S/C19H19N3O3S/c1-13-3-4-17(26-13)14-9-15-11-21(7-8-25-19(15)16(23)10-14)18(24)12-22-6-2-5-20-22/h2-6,9-10,23H,7-8,11-12H2,1H3
• InChIKey: VSJTXGXWZKPWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.681291
• LogD (pH = 7.4): 2.6781926
• Log P: 2.6814444
• 摩尔折射率: 110.8317 cm^3
• 极化性: 39.058563 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3