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

• ChemBase编号: 544415
• 分子式: C24H21FN2O3
• 平均质量: 404.4335432
• 单一同位素质量: 404.15362076
• SMILES: c12c(c(cc(c3nc4c(c(c3)C)ccc(c4)F)c1)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)c1cc2CN(CCOc2c(c1)O)Cc1ccco1
• InChI: InChI=1S/C24H21FN2O3/c1-15-9-21(26-22-12-18(25)4-5-20(15)22)16-10-17-13-27(14-19-3-2-7-29-19)6-8-30-24(17)23(28)11-16/h2-5,7,9-12,28H,6,8,13-14H2,1H3
• InChIKey: RZTSNFUFOXGTTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4555025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7224605
• LogD (pH = 7.4): 4.8378177
• Log P: 4.9134545
• 摩尔折射率: 112.0224 cm^3
• 极化性: 45.20239 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -4.85
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3