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

• ChemBase编号: 435732
• 分子式: C25H26FNO3
• 平均质量: 407.4772432
• 单一同位素质量: 407.18967192
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(Cc2c(ccc(c2)OC)F)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)F
• InChI: InChI=1S/C25H26FNO3/c1-29-22-8-9-23(26)20(15-22)16-27-11-12-30-25-10-7-19(14-21(25)17-27)24(28)13-18-5-3-2-4-6-18/h2-10,14-15,24,28H,11-13,16-17H2,1H3
• InChIKey: AAQQEJNOBFFCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6691124
• LogD (pH = 7.4): 4.561036
• Log P: 4.600502
• 摩尔折射率: 116.2408 cm^3
• 极化性: 44.73338 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.77
• LOG S: -4.52
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5