4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 504697
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-6-3-7-18(14-17)24-12-4-8-21-24)23-11-5-13-26-19(16-23)15-22-9-1-2-10-22/h3-4,6-8,12,14,19H,1-2,5,9-11,13,15-16H2
• InChIKey: XOISACCAYYZQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[3-(pyrazol-1-yl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[3-(1H-pyrazol-1-yl)benzoyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3038129
• LogD (pH = 7.4): 0.4166663
• Log P: 1.6827251
• 摩尔折射率: 102.4617 cm^3
• 极化性: 39.41324 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.92
• LOG S: -2.57
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4