2-(4-fluorophenyl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 837855
• 分子式: C27H23FN2O3
• 平均质量: 442.4815232
• 单一同位素质量: 442.16927083
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)F)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H23FN2O3/c1-32-25-15-20(21-13-19-4-2-3-5-24(19)29-16-21)14-22-17-30(10-11-33-27(22)25)26(31)12-18-6-8-23(28)9-7-18/h2-9,13-16H,10-12,17H2,1H3
• InChIKey: HAGMNCXPAVBPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.422297
• LogD (pH = 7.4): 4.436408
• Log P: 4.436591
• 摩尔折射率: 123.8251 cm^3
• 极化性: 50.024174 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3