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

• ChemBase编号: 618017
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccnc1
• InChI: InChI=1S/C20H18N2O3S/c1-13-4-5-18(26-13)15-9-16-12-22(7-8-25-19(16)17(23)10-15)20(24)14-3-2-6-21-11-14/h2-6,9-11,23H,7-8,12H2,1H3
• InChIKey: FPROIXQKSBNKTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2105594
• LogD (pH = 7.4): 3.2121985
• Log P: 3.2155116
• 摩尔折射率: 100.943 cm^3
• 极化性: 39.28837 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: 1.75
• LOG S: -3.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2