4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 529418
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)Cc1ccc(CN2CC(OCCC2)CN2CCCC2)cc1
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H30N4O/c1-2-11-23(10-1)17-21-18-24(12-4-14-26-21)15-19-5-7-20(8-6-19)16-25-13-3-9-22-25/h3,5-9,13,21H,1-2,4,10-12,14-18H2
• InChIKey: FATZZTLCZPXCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[4-(1H-pyrazol-1-ylmethyl)benzyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.339356
• LogD (pH = 7.4): 0.3084422
• Log P: 2.3926442
• 摩尔折射率: 117.2869 cm^3
• 极化性: 41.04166 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.72
• LOG S: -3.1
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6