2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 496288
• 分子式: C29H30FNO4
• 平均质量: 475.5512032
• 单一同位素质量: 475.21588667
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C29H30FNO4/c1-20-4-2-3-5-26(20)23-15-24-17-31(28(32)14-21-6-8-25(30)9-7-21)11-13-34-29(24)27(16-23)35-19-22-10-12-33-18-22/h2-9,15-16,22H,10-14,17-19H2,1H3
• InChIKey: YPJSTBUXQVQNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-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): 4.811133
• LogD (pH = 7.4): 4.811133
• Log P: 4.811133
• 摩尔折射率: 133.5387 cm^3
• 极化性: 52.48217 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6