(4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 639261
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C(=O)(N1CC(COCC1)CO)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C21H24FNO3/c1-15-6-7-16(11-20(15)22)10-18-4-2-3-5-19(18)21(25)23-8-9-26-14-17(12-23)13-24/h2-7,11,17,24H,8-10,12-14H2,1H3
• InChIKey: XOVYLWQMJIANPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[2-(3-fluoro-4-methylbenzyl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1643388
• LogD (pH = 7.4): 3.164339
• Log P: 3.164339
• 摩尔折射率: 99.8488 cm^3
• 极化性: 37.58161 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4