2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase编号: 513542
• 分子式: C26H28FNO4
• 平均质量: 437.5032232
• 单一同位素质量: 437.2002366
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(Cc2c(ccc(c2)OC)F)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)F
• InChI: InChI=1S/C26H28FNO4/c1-26(29,18-32-22-6-4-3-5-7-22)21-8-11-25-20(14-21)17-28(12-13-31-25)16-19-15-23(30-2)9-10-24(19)27/h3-11,14-15,29H,12-13,16-18H2,1-2H3
• InChIKey: XWRUXVUUXXTFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-[4-(2-fluoro-5-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 13.521014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6118565
• LogD (pH = 7.4): 4.4755116
• Log P: 4.511994
• 摩尔折射率: 122.0636 cm^3
• 极化性: 47.331783 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.0
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6