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

• ChemBase编号: 364657
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2nc3c(nc2)cccc3)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H19N3O2S/c1-14-6-7-20(28-14)15-10-16-13-25(8-9-27-22(16)19(26)11-15)21-12-23-17-4-2-3-5-18(17)24-21/h2-7,10-12,26H,8-9,13H2,1H3
• InChIKey: NWEMIGVNCFBCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.162714
• LogD (pH = 7.4): 5.1602664
• Log P: 5.1635256
• 摩尔折射率: 110.3626 cm^3
• 极化性: 44.237278 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.78
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2