2-{5-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 367015
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCOCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c25-19-5-2-1-4-16(19)17-12-18(22-21-17)20(26)24-6-3-9-28-15(14-24)13-23-7-10-27-11-8-23/h1-2,4-5,12,15,25H,3,6-11,13-14H2,(H,21,22)
• InChIKey: FFGQPEJZYPVIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[2-(4-morpholinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.803996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.010940958
• LogD (pH = 7.4): 0.8717673
• Log P: 0.92630416
• 摩尔折射率: 105.9435 cm^3
• 极化性: 41.408997 Å^3
• 极化表面积: 90.92 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: 6
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.64
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4