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

• ChemBase编号: 497882
• 分子式: C25H24FNO4
• 平均质量: 421.4607632
• 单一同位素质量: 421.16893647
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2ccc(F)cc2)C1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H24FNO4/c1-29-22-5-3-4-18(14-22)19-13-20-16-27(10-11-31-25(20)23(15-19)30-2)24(28)12-17-6-8-21(26)9-7-17/h3-9,13-15H,10-12,16H2,1-2H3
• InChIKey: NLLVYNHZTXTSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(4-fluorophenyl)acetyl]-9-methoxy-7-(3-methoxyphenyl)-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): 4.1212654
• LogD (pH = 7.4): 4.1212654
• Log P: 4.1212654
• 摩尔折射率: 116.367 cm^3
• 极化性: 45.905594 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.03
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3