2-(2-phenyl-1H-imidazol-1-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 605206
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(16-24-12-9-21-20(24)17-6-2-1-3-7-17)23-10-5-13-27-18(14-23)15-25-11-4-8-22-25/h1-4,6-9,11-12,18H,5,10,13-16H2
• InChIKey: PLCCBDRFZRHHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-(1H-pyrazol-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): 0.789936
• LogD (pH = 7.4): 1.3337367
• Log P: 1.3524222
• 摩尔折射率: 123.3138 cm^3
• 极化性: 39.711998 Å^3
• 极化表面积: 65.18 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: 1.39
• LOG S: -3.05
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5