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

• ChemBase编号: 547654
• 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)Cn2cncc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)Cn1cncc1
• InChI: InChI=1S/C19H19N3O3S/c1-13-2-3-17(26-13)14-8-15-10-22(6-7-25-19(15)16(23)9-14)18(24)11-21-5-4-20-12-21/h2-5,8-9,12,23H,6-7,10-11H2,1H3
• InChIKey: QZGJODYXUKIZES-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-imidazol-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-(imidazol-1-yl)ethanone
• 别名: 4-(1H-imidazol-1-ylacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8349394
• LogD (pH = 7.4): 2.2961633
• Log P: 2.3587904
• 摩尔折射率: 99.7798 cm^3
• 极化性: 39.064198 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: 1.98
• LOG S: -3.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3