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

• ChemBase编号: 654729
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: C(=O)(c1ncccc1O)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H18N2O4S/c1-12-4-5-17(27-12)13-9-14-11-22(7-8-26-19(14)16(24)10-13)20(25)18-15(23)3-2-6-21-18/h2-6,9-10,23-24H,7-8,11H2,1H3
• InChIKey: BWIIQSDRVOITMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5128317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.943647
• LogD (pH = 7.4): 3.7054462
• Log P: 3.9477966
• 摩尔折射率: 102.5519 cm^3
• 极化性: 39.912373 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2