2-(3-fluoro-4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 684517
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H25FN2O3/c19-16-10-14(4-5-17(16)22)11-18(23)21-8-3-9-24-15(13-21)12-20-6-1-2-7-20/h4-5,10,15,22H,1-3,6-9,11-13H2
• InChIKey: VUQXEOZEPYPVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 2-fluoro-4-{2-oxo-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.2162895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.560797
• LogD (pH = 7.4): 0.12503889
• Log P: 0.606422
• 摩尔折射率: 90.3487 cm^3
• 极化性: 34.69043 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4