7-(7-fluoro-4-methylquinolin-2-yl)-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 673975
• 分子式: C27H25FN2O3
• 平均质量: 444.4974032
• 单一同位素质量: 444.18492089
• SMILES: c12c(c(cc(c3nc4c(c(c3)C)ccc(c4)F)c1)O)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C27H25FN2O3/c1-17-11-23(29-24-14-21(28)7-8-22(17)24)19-12-20-16-30(9-10-33-27(20)25(31)13-19)15-18-5-3-4-6-26(18)32-2/h3-8,11-14,31H,9-10,15-16H2,1-2H3
• InChIKey: VKMAXUZCRYXDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4225507
• LogD (pH = 7.4): 5.6053667
• Log P: 5.6955366
• 摩尔折射率: 126.0947 cm^3
• 极化性: 50.877163 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.63
• LOG S: -5.76
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3