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

• ChemBase编号: 640737
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-4-15(5-7-16)12-18(22)20-9-3-11-24-17(13-20)14-21-10-2-8-19-21/h2,4-8,10,17H,3,9,11-14H2,1H3
• InChIKey: IYWLFBSVTYONJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenyl)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(4-methoxyphenyl)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): 1.2244107
• LogD (pH = 7.4): 1.224538
• Log P: 1.2245396
• 摩尔折射率: 102.0469 cm^3
• 极化性: 35.15892 Å^3
• 极化表面积: 56.59 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: 1.59
• LOG S: -2.96
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5