{4-[3-(3-fluorophenyl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 722695
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H20FNO3/c20-18-6-2-4-16(10-18)15-3-1-5-17(9-15)19(23)21-7-8-24-13-14(11-21)12-22/h1-6,9-10,14,22H,7-8,11-13H2
• InChIKey: UTAKQCYXARDBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(3-fluorophenyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[3-(3-fluorophenyl)benzoyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(3'-fluorobiphenyl-3-yl)carbonyl]-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): 2.2063487
• LogD (pH = 7.4): 2.206349
• Log P: 2.206349
• 摩尔折射率: 90.2066 cm^3
• 极化性: 35.385353 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3