7-(7-fluoro-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 439980
• 分子式: C24H21FN2O2S
• 平均质量: 420.4991432
• 单一同位素质量: 420.13077714
• SMILES: c12c(c(cc(c3nc4c(c(c3)C)ccc(c4)F)c1)O)OCCN(C2)Cc1sccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)c1cc2CN(CCOc2c(c1)O)Cc1cccs1
• InChI: InChI=1S/C24H21FN2O2S/c1-15-9-21(26-22-12-18(25)4-5-20(15)22)16-10-17-13-27(14-19-3-2-8-30-19)6-7-29-24(17)23(28)11-16/h2-5,8-12,28H,6-7,13-14H2,1H3
• InChIKey: UTKFPDWGQYZPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(7-fluoro-4-methyl-2-quinolinyl)-4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.457619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1036873
• LogD (pH = 7.4): 5.5685472
• Log P: 5.7660894
• 摩尔折射率: 116.5214 cm^3
• 极化性: 46.991596 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.36
• LOG S: -5.71
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3