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

• ChemBase编号: 650189
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccn1
• InChI: InChI=1S/C20H18N2O3S/c1-13-5-6-18(26-13)14-10-15-12-22(8-9-25-19(15)17(23)11-14)20(24)16-4-2-3-7-21-16/h2-7,10-11,23H,8-9,12H2,1H3
• InChIKey: DMPFUBXSZWUQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(pyridin-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6013057
• LogD (pH = 7.4): 3.598111
• Log P: 3.601362
• 摩尔折射率: 100.571 cm^3
• 极化性: 39.293343 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2