7-(5-methylthiophen-2-yl)-4-(9H-purin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 596856
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(N3Cc4c(c(cc(c5sc(cc5)C)c4)O)OCC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H17N5O2S/c1-11-2-3-15(27-11)12-6-13-8-24(4-5-26-17(13)14(25)7-12)19-16-18(21-9-20-16)22-10-23-19/h2-3,6-7,9-10,25H,4-5,8H2,1H3,(H,20,21,22,23)
• InChIKey: ZUUXVLUILGGMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(9H-purin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(9H-purin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(9H-purin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.3493805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4654481
• LogD (pH = 7.4): 3.5601137
• Log P: 3.5679028
• 摩尔折射率: 104.4976 cm^3
• 极化性: 40.365486 Å^3
• 极化表面积: 87.16 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: 3.37
• LOG S: -4.84
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 2