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

• ChemBase编号: 457079
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-7-3-6-18(14-19)15-25-12-4-8-22-25)24-11-5-13-27-20(17-24)16-23-9-1-2-10-23/h3-4,6-8,12,14,20H,1-2,5,9-11,13,15-17H2
• InChIKey: UXBSGSGUSPIFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[3-(pyrazol-1-ylmethyl)benzoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[3-(1H-pyrazol-1-ylmethyl)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): -1.2374938
• LogD (pH = 7.4): 0.48300472
• Log P: 1.7492398
• 摩尔折射率: 117.616 cm^3
• 极化性: 40.497578 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5