7-(5-methylthiophen-2-yl)-4-(pyridazine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 351197
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: N1(C(=O)c2nnccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccnn1
• InChI: InChI=1S/C19H17N3O3S/c1-12-4-5-17(26-12)13-9-14-11-22(7-8-25-18(14)16(23)10-13)19(24)15-3-2-6-20-21-15/h2-6,9-10,23H,7-8,11H2,1H3
• InChIKey: KPEOOIXWZURGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(pyridazine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(pyridazine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(pyridazin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5210905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6215494
• LogD (pH = 7.4): 2.6183412
• Log P: 2.621592
• 摩尔折射率: 100.4343 cm^3
• 极化性: 38.418903 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2